Harel Weinstein

Q: What Schools Are Affiliated With Harel Weinstein

Harel Weinstein is affiliated with the following schools: University of Minnesota, Weill Cornell Medicine, Technion – Israel Institute of Technology, Icahn School of Medicine at Mount Sinai, Stanford University, Cornell University, University of Copenhagen, Columbia University

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Harel Weinstein

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Harel Weinstein's Published Works

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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

[19] Integrated methods for the construction of three-dimensional models and computational probing of structure-function relations in G protein-coupled receptors (1995) (2165)
Functional Selectivity and Classical Concepts of Quantitative Pharmacology (2007) (1078)
Tas1r3, encoding a new candidate taste receptor, is allelic to the sweet responsiveness locus Sac (2001) (477)
Molecular mechanisms of ligand interaction with the gonadotropin-releasing hormone receptor. (1997) (473)
Agonists induce conformational changes in transmembrane domains III and VI of the β2 adrenoceptor (1997) (364)
The mechanism of a neurotransmitter:sodium symporter--inward release of Na+ and substrate is triggered by substrate in a second binding site. (2008) (361)
Allosteric communication between protomers of dopamine Class A GPCR dimers modulates activation (2009) (339)
The binding sites for cocaine and dopamine in the dopamine transporter overlap (2008) (327)
Substrate-modulated gating dynamics in a Na+-coupled neurotransmitter transporter homolog (2011) (286)
Crosstalk in G protein-coupled receptors: changes at the transmembrane homodimer interface determine activation. (2005) (284)
Structural Instability of a Constitutively Active G Protein-coupled Receptor (1997) (280)
A reciprocal mutation supports helix 2 and helix 7 proximity in the gonadotropin-releasing hormone receptor. (1994) (264)
A Comprehensive Structure-Based Alignment of Prokaryotic and Eukaryotic Neurotransmitter/Na+ Symporters (NSS) Aids in the Use of the LeuT Structure to Probe NSS Structure and Function (2006) (262)
Hinges, swivels and switches: the role of prolines in signalling via transmembrane α-helices (2000) (262)
Single-molecule dynamics of gating in a neurotransmitter transporter homolog (2010) (238)
Functional Microdomains in G-protein-coupled Receptors (1998) (230)
Single-molecule analysis of ligand efficacy in β2AR-G protein activation (2017) (197)
Related Contribution of Specific Helix 2 and 7 Residues to Conformational Activation of the Serotonin 5-HT2A Receptor (*) (1995) (193)
Ion/substrate-dependent conformational dynamics of a bacterial homolog of neurotransmitter:sodium symporters (2010) (193)
A detailed interpretation of OH radical footprints in a TBP-DNA complex reveals the role of dynamics in the mechanism of sequence-specific binding. (2000) (175)
PDZBase: a protein?Cprotein interaction database for PDZ-domains (2005) (173)
Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound conformation (2009) (171)
Three-dimensional representations of G protein-coupled receptor structures and mechanisms. (2002) (166)
A cluster of aromatic residues in the sixth membrane-spanning segment of the dopamine D2 receptor is accessible in the binding-site crevice. (1998) (150)
Transport domain unlocking sets the uptake rate of an aspartate transporter (2015) (144)
A misconception concerning the electronic density distribution of an atom (1975) (142)
Characterization of novel cathepsin K mutations in the pro and mature polypeptide regions causing pycnodysostosis. (1999) (141)
Psychotomimetics as anticholinergic agents. I. 1-Cyclohexylpiperidine derivatives: anticholinesterase activity and antagonistic activity to acetylcholine. (1974) (138)
Mapping the Binding Site Pocket of the Serotonin 5-Hydroxytryptamine2A Receptor (1996) (137)
An Intracellular Interaction Network Regulates Conformational Transitions in the Dopamine Transporter* (2008) (131)
Conformational dynamics of ligand-dependent alternating access in LeuT (2014) (130)
Pharmacological characterization of two 5-hydroxytryptamine receptors coupled to adenylate cyclase in guinea pig hippocampal membranes. (1987) (129)
Some relations between electronic distribution and electronegativity (1979) (129)
Structure and dynamics of calmodulin in solution. (1998) (124)
Conserved Helix 7 Tyrosine Acts as a Multistate Conformational Switch in the 5HT2C Receptor (2002) (118)
Thermodynamic basis for promiscuity and selectivity in protein-protein interactions: PDZ domains, a case study. (2006) (118)
Ca(2+)-binding and structural dynamics in the functions of calmodulin. (1994) (116)
The Substrate-Driven Transition to an Inward-Facing Conformation in the Functional Mechanism of the Dopamine Transporter (2011) (115)
Missense dopamine transporter mutations associate with adult parkinsonism and ADHD. (2014) (115)
The role of a conserved proline residue in mediating conformational changes associated with voltage gating of Cx32 gap junctions. (1999) (110)
Identification of a small-molecule inhibitor of the PICK1 PDZ domain that inhibits hippocampal LTP and LTD (2009) (110)
Hinges, swivels and switches: the role of prolines in signalling via transmembrane alpha-helices. (2000) (109)
Two 5-HT receptors linked to adenylate cyclase in guinea pig hippocampus are discriminated by 5-carboxamidotryptamine and spiperone. (1985) (108)
Augmenting drug–carrier compatibility improves tumour nanotherapy efficacy (2016) (106)
Residues in the seventh membrane-spanning segment of the dopamine D2 receptor accessible in the binding-site crevice. (1996) (105)
Crooked tail (Cd) model of human folate-responsive neural tube defects is mutated in Wnt coreceptor lipoprotein receptor-related protein 6. (2005) (104)
PIP2 regulates psychostimulant behaviors through its interaction with a membrane protein (2014) (103)
Analysis and refinement of criteria for predicting the structure and relative orientations of transmembranal helical domains. (1992) (101)
The study of G‐protein coupled receptor oligomerization with computational modeling and bioinformatics (2005) (101)
Tautomerism and the receptor action of histamine: a mechanistic model. (1976) (100)
Conformational Memories and the Exploration of Biologically Relevant Peptide Conformations: An Illustration for the Gonadotropin-Releasing Hormone (1996) (100)
A CARRIER-MEDIATED TRANSFER MODEL FOR THE ACCUMULATION OF 14-C-GAMMA-AMINOBUTYRIC ACID BY SUBCELLULAR BRAIN PARTICLES. (1965) (97)
Membrane Driven Spatial Organization of GPCRs (2013) (97)
Ligand-Dependent Conformations and Dynamics of the Serotonin 5-HT2A Receptor Determine Its Activation and Membrane-Driven Oligomerization Properties (2012) (94)
Prokink: a protocol for numerical evaluation of helix distortions by proline. (2000) (93)
Structural and dynamic effects of cholesterol at preferred sites of interaction with rhodopsin identified from microsecond length molecular dynamics simulations (2009) (91)
Prediction of heterodimerization interfaces of G-protein coupled receptors with a new subtractive correlated mutation method. (2002) (89)
Studies of sub-cellular distribution of γ-aminobutyric acid and glutamic decarboxylase in mouse brain (1963) (89)
Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP2-Regulated Dynamics of the N-Terminus (2015) (88)
Antagonism of histamine-activated adenylate cyclase in brain by D-lysergic acid diethylamide. (1977) (88)
State-dependent Conformations of the Translocation Pathway in the Tyrosine Transporter Tyt1, a Novel Neurotransmitter:Sodium Symporter from Fusobacterium nucleatum* (2006) (87)
Experimental conditions can obscure the second high-affinity site in LeuT (2011) (86)
NbIT - A New Information Theory-Based Analysis of Allosteric Mechanisms Reveals Residues that Underlie Function in the Leucine Transporter LeuT (2014) (85)
Quantitative modeling of membrane deformations by multihelical membrane proteins: application to G-protein coupled receptors. (2011) (81)
The Functional Microdomain in Transmembrane Helices 2 and 7 Regulates Expression, Activation, and Coupling Pathways of the Gonadotropin-releasing Hormone Receptor* (1999) (81)
Functional role of a conserved motif in TM6 of the rat mu opioid receptor: constitutively active and inactive receptors result from substitutions of Thr6.34(279) with Lys and Asp. (2001) (80)
Signal transduction by a 5-HT2 receptor: a mechanistic hypothesis from molecular dynamics simulations of the three-dimensional model of the receptor complexed to ligands. (1993) (80)
Molecular Determinants for the Complex Binding Specificity of the PDZ Domain in PICK1* (2005) (79)
A knowledge-based scale for the analysis and prediction of buried and exposed faces of transmembrane domain proteins (2004) (78)
Ion-controlled conformational dynamics in the outward-open transition from an occluded state of LeuT. (2012) (78)
Neurofilament (NF) Assembly; Divergent Characteristics of Human and Rodent NF-L Subunits* (1998) (76)
A flexible docking procedure for the exploration of peptide binding selectivity to known structures and homology models of PDZ domains. (2005) (76)
On the use of the transmembrane domain of bacteriorhodopsin as a template for modeling the three-dimensional structure of guanine nucleotide-binding regulatory protein-coupled receptors. (1992) (76)
Steric Hindrance Mutagenesis in the Conserved Extracellular Vestibule Impedes Allosteric Binding of Antidepressants to the Serotonin Transporter* (2012) (76)
Chloride binding site of neurotransmitter sodium symporters (2013) (75)
Analytical calculation of atomic and molecular electrostatic potentials from the Poisson equation (1973) (75)
Multiple interactions of the Asp(2.61(98)) side chain of the gonadotropin-releasing hormone receptor contribute differentially to ligand interaction. (2000) (72)
Structural models for dimerization of G-protein coupled receptors: the opioid receptor homodimers. (2002) (72)
Contribution of a helix 5 locus to selectivity of hallucinogenic and nonhallucinogenic ligands for the human 5-hydroxytryptamine2A and 5-hydroxytryptamine2C receptors: direct and indirect effects on ligand affinity mediated by the same locus. (1996) (71)
A Juxtamembrane Mutation in the N Terminus of the Dopamine Transporter Induces Preference for an Inward-Facing Conformation (2009) (70)
A proposed structure for transmembrane segment 7 of G protein-coupled receptors incorporating an asn-Pro/Asp-Pro motif. (1998) (70)
Dynamic models of G-protein coupled receptor dimers: indications of asymmetry in the rhodopsin dimer from molecular dynamics simulations in a POPC bilayer (2006) (68)
Localized Molecular Orbitals (1971) (68)
The behavioral effects of phencyclidines may be due to their blockade of potassium channels. (1981) (68)
GPCRmd uncovers the dynamics of the 3D-GPCRome (2019) (67)
Constitutive activation of the mu opioid receptor by mutation of D3.49(164), but not D3.32(147): D3.49(164) is critical for stabilization of the inactive form of the receptor and for its expression. (2001) (67)
Molecular basis of partial agonism: orientation of indoleamine ligands in the binding pocket of the human serotonin 5-HT2A receptor determines relative efficacy. (2003) (67)
Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials (2003) (65)
Effects of Tobacco Smoke on Gene Expression and Cellular Pathways in a Cellular Model of Oral Leukoplakia (2008) (65)
A Functional Selectivity Mechanism at the Serotonin-2A GPCR Involves Ligand-Dependent Conformations of Intracellular Loop 2 (2014) (65)
Psychotomimetic drugs as anticholinergic agents. II. Quantum-mechanical study of molecular interaction potentials of 1-cyclohexylpiperidine derivatives with the cholinergic receptor. (1973) (63)
Gating mechanism of the extracellular entry to the lipid pathway in a TMEM16 scramblase (2018) (63)
Allosteric Mechanisms of Molecular Machines at the Membrane: Transport by Sodium-Coupled Symporters. (2016) (61)
The binding sites for benztropines and dopamine in the dopamine transporter overlap (2011) (60)
Modeling membrane deformations and lipid demixing upon protein-membrane interaction: the BAR dimer adsorption. (2009) (60)
Comparative modeling and molecular dynamics studies of the delta, kappa and mu opioid receptors. (1997) (60)
Toward realistic modeling of dynamic processes in cell signaling: quantification of macromolecular crowding effects. (2007) (60)
Mechanisms of nucleophilic addition to activated double bonds : 1,2- and 1,4-Michael addition of ammonia (1993) (59)
Ligand-induced domain motion in the activation mechanism of a G-protein-coupled receptor. (1994) (59)
A Markov State-based Quantitative Kinetic Model of Sodium Release from the Dopamine Transporter (2017) (59)
Protein Diffusion on Charged Membranes: A Dynamic Mean-Field Model Describes Time Evolution and Lipid Reorganization (2007) (56)
Sodium-dependent binding of gamma-aminobutyric acid by morphologically characterized subcellular brain particles. (1965) (56)
Substrate-dependent proton antiport in neurotransmitter:sodium symporters (2009) (56)
Localization atomic force microscopy (2021) (54)
A theoretical investigation of histamine tautomerism. (1984) (53)
A surface on the G protein beta-subunit involved in interactions with adenylyl cyclases. (1997) (52)
Nucleophilic addition to activated double bonds: predictions of reactivity from the Laplacian of the charge density (1989) (52)
Membrane Localization is Critical for Activation of the PICK1 BAR Domain (2008) (52)
Electrostatic Potentials as Descriptors of Molecular Reactivity: The Basis for Some Successful Predictions of Biological Activity (1981) (50)
Key issues in the computational simulation of GPCR function: representation of loop domains (2002) (50)
Theoretical studies on the activation mechanism of the histamine H2-receptor: the proton transfer between histamine and a receptor model. (1986) (50)
Structural analysis of carboxypeptidase A and its complexes with inhibitors as a basis for modeling enzyme recognition and specificity (1985) (50)
Computational modeling of the N‐terminus of the human dopamine transporter and its interaction with PIP2‐containing membranes (2015) (49)
Computational approaches to detect allosteric pathways in transmembrane molecular machines. (2016) (47)
Gβ Subunit Interacts with a Peptide Encoding Region 956-982 of Adenylyl Cyclase 2 (1996) (47)
Why GPCRs behave differently in cubic and lamellar lipidic mesophases (2012) (47)
A pincer-like configuration of TM2 in the human dopamine transporter is responsible for indirect effects on cocaine binding (2005) (46)
Quantitative Information Management for the Biochemical Computation of Cellular Networks (2004) (45)
Modeling activated states of GPCRs: the rhodopsin template (2006) (45)
Molecular dynamics simulation of the hydrated d(CGCGAATTCGCG)2 dodecamer (1993) (45)
Conformational rearrangements to the intracellular open states of the LeuT and ApcT transporters are modulated by common mechanisms. (2010) (45)
Structural dynamics of calmodulin and troponin C. (1991) (44)
Molecular dynamics simulations of transducin: interdomain and front to back communication in activation and nucleotide exchange. (2004) (44)
A New Computational Method for Membrane Compressibility: Bilayer Mechanical Thickness Revisited. (2019) (44)
Structural motifs as functional microdomains in G-protein-coupled receptors: Energetic considerations in the mechanism of activation of the serotonin 5-HT2A receptor by disruption of the ionic lock of the arginine cage* (2002) (44)
Molecular electrostatic potentials-II: Mechanistic aspects of electrophilic interactions of some five-membered heterocycles (1975) (44)
Functional role of the spatial proximity of Asp114(2.50) in TMH 2 and Asn332(7.49) in TMH 7 of the μ opioid receptor (1999) (43)
Not Just an Oil Slick: How the Energetics of Protein-Membrane Interactions Impacts the Function and Organization of Transmembrane Proteins (2014) (42)
The cost of living in the membrane: a case study of hydrophobic mismatch for the multi-segment protein LeuT. (2013) (42)
Mechanisms of Lipid Scrambling by the G Protein-Coupled Receptor Opsin. (2017) (42)
Uptake of γ-aminobutyric acid by mitochondrial and synaptosomal fractions from mouse brain (1969) (42)
Structural Intermediates in a Model of the Substrate Translocation Path of the Bacterial Glutamate Transporter Homologue GltPh (2012) (41)
Polarity conserved positions in transmembrane domains of G‐protein coupled receptors and bacteriorhodopsin (1994) (41)
Trefoil factor family-1 mutations enhance gastric cancer cell invasion through distinct signaling pathways. (2006) (41)
"Specific binding" of 3H-phencyclidine: artifacts of the rapid filtration method. (1980) (41)
Ab initio computational modeling of loops in G‐protein‐coupled receptors: Lessons from the crystal structure of rhodopsin (2006) (40)
Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters* (2015) (40)
Probing conformational changes in neurotransmitter transporters: a structural context. (2003) (39)
Molecular dynamics simulations predict a tilted orientation for the helical region of dynorphin A(1-17) in dimyristoylphosphatidylcholine bilayers. (2000) (39)
QUANTUM CHEMICAL STUDIES ON MOLECULAR DETERMINANTS FOR DRUG ACTION * (1981) (39)
Differences in conformational properties of the second intracellular loop (IL2) in 5HT(2C) receptors modified by RNA editing can account for G protein coupling efficiency. (2001) (38)
On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model. (1989) (37)
PDZ binding to the BAR domain of PICK1 is elucidated by coarse-grained molecular dynamics. (2011) (37)
Theoretical treatment of multiple site reactivity in large molecules (1975) (37)
Cholinolytic action of phencyclidine derivatives. (1974) (36)
Structural probing of a microdomain in the dopamine transporter by engineering of artificial Zn2+ binding sites. (2000) (36)
Gramicidin increases lipid flip-flop in symmetric and asymmetric lipid vesicles (2018) (36)
Certain 1,4-Disubstituted Aromatic Piperidines and Piperazines with Extreme Selectivity for the Dopamine D4 Receptor Interact with a Common Receptor Microdomain (2004) (36)
Topology of Type II REases revisited; structural classes and the common conserved core (2007) (35)
A mechanistic role of Helix 8 in GPCRs: Computational modeling of the dopamine D2 receptor interaction with the GIPC1-PDZ-domain. (2015) (35)
Hallucinogen actions on 5-HT receptors reveal distinct mechanisms of activation and signaling by G protein-coupled receptors (2005) (34)
The structure and dynamics of GPCR oligomers: a new focus in models of cell-signaling mechanisms and drug design. (2005) (34)
A partially-open inward-facing intermediate conformation of LeuT is associated with Na+ release and substrate transport (2018) (33)
Reactivities of acrylic and methacrylic acids in a nucleophilic addition model of their biological activity (1988) (33)
Acetylcholine-like molecular arrangement in psychomimetic anticholinergic drugs. (1973) (33)
Enhanced serotonin-stimulated adenylate cyclase activity in membranes from adult guinea pig hippocampus. (1983) (33)
Structure-activity relationships of a small-molecule inhibitor of the PDZ domain of PICK1. (2010) (32)
Modeling activated states of GPCRs: the rhodopsin template (2007) (32)
Does TATA matter? A structural exploration of the selectivity determinants in its complexes with TATA box-binding protein. (1997) (32)
Structure of Dimeric and Tetrameric Complexes of the BAR Domain Protein PICK1 Determined by Small-Angle X-Ray Scattering. (2015) (32)
A theoretical and experimental study of the semirigid cholinergic agonist 3-acetoxyquinuclidine. (1975) (32)
Comparison of the amino acid residues in the sixth transmembrane domains accessible in the binding-site crevices of mu, delta, and kappa opioid receptors. (2001) (31)
Structural modeling defines transmembrane residues in ADAM17 that are crucial for Rhbdf2–ADAM17-dependent proteolysis (2017) (31)
Ligand Selectivity of D2 Dopamine Receptors Is Modulated by Changes in Local Dynamics Produced by Sodium Binding (2009) (31)
Phosphatidylinositol 4,5-Biphosphate (PIP2) Lipids Regulate the Phosphorylation of Syntaxin N-Terminus by Modulating Both Its Position and Local Structure (2012) (30)
Substrate-induced Unlocking of the Inner Gate Determines the Catalytic Efficiency of a Neurotransmitter:Sodium Symporter* (2015) (30)
The Membrane Protein LeuT in Micellar Systems: Aggregation Dynamics and Detergent Binding to the S2 Site (2013) (30)
How structural elements evolving from bacterial to human SLC6 transporters enabled new functional properties (2018) (30)
An Amphipathic Helix Directs Cellular Membrane Curvature Sensing and Function of the BAR Domain Protein PICK1. (2018) (29)
The Second Sodium Site in the Dopamine Transporter Controls Cation Permeation and Is Regulated by Chloride* (2014) (29)
Cholesterol modulates the membrane effects and spatial organization of membrane-penetrating ligands for G-protein coupled receptors. (2010) (28)
Studies on histamine H2 receptors coupled to cardiac adenylate cyclase. Blockade by H2 and H1 receptor antagonists. (1979) (28)
EXOGENOUS AND ENDOGENOUS GAMMA-AMINOBUTYRIC ACID OF MOUSE BRAIN PARTICULATES IN A BINDING SYSTEM IN VITRO. (1964) (28)
The FDA-approved drug Alectinib compromises SARS-CoV-2 nucleocapsid phosphorylation and inhibits viral infection in vitro (2020) (28)
X-ray structure of LeuT in an inward-facing occluded conformation reveals mechanism of substrate release (2020) (28)
A Machine Learning Approach for the Discovery of Ligand-Specific Functional Mechanisms of GPCRs (2019) (27)
How the dynamic properties and functional mechanisms of GPCRs are modulated by their coupling to the membrane environment. (2014) (27)
Accurate In Silico Modeling of Asymmetric Bilayers Based on Biophysical Principles. (2018) (27)
Energetic and structural considerations for the mechanism of protein sliding along DNA in the nonspecific BamHI-DNA complex. (2003) (27)
Towards a quantitative representation of the cell signaling mechanisms of hallucinogens: Measurement and mathematical modeling of 5-HT1A and 5-HT2A receptor-mediated ERK1/2 activation (2009) (26)
Uptake and metabolism of exogenous gamma-aminobutyric acid by subcellular particles in a sodium-containing medium. (1965) (25)
A molecular model for activation of a 5-hydroxytryptamine receptor. (1987) (25)
Ca2+-dependent mechanism of membrane insertion and destabilization by the SARS-CoV-2 fusion peptide (2021) (25)
Ca2+-dependent mechanism of membrane insertion and destabilization by the SARS-CoV-2 fusion peptide (2020) (25)
Functional mechanisms of neurotransmitter transporters regulated by lipid-protein interactions of their terminal loops. (2015) (24)
Studies on histamine H2 receptors coupled to cardiac adenylate cyclase. Effects of guanylnucleotides and structural requirements for agonist activity. (1979) (24)
Binding mechanisms of TATA box-binding proteins: DNA kinking is stabilized by specific hydrogen bonds. (2000) (24)
Molecular Dynamics Simulation of Membranes and a Transmembrane Helix (1999) (24)
Mutations affecting the oligomerization interface of G-protein-coupled receptors revealed by a novel de novo protein design framework. (2008) (24)
Building protein diagrams on the web with the residue-based diagram editor RbDe (2003) (24)
Interactive construction of residue-based diagrams of proteins: the RbDe web service. (2000) (24)
Solvation in simulated annealing and high‐temperature molecular dynamics of proteins: A restrained water droplet model (2000) (22)
Probing the structural determinants for the function of intracellular loop 2 in structurally cognate G-protein-coupled receptors. (2010) (22)
The fourth transmembrane segment of the dopamine D2 receptor: accessibility in the binding-site crevice and position in the transmembrane bundle. (2000) (22)
Electron charge redistribution following electrophilic attack on heterocycles: nitrogen as a charge transducer (1978) (22)
Calmodulin structure and function: Implication of arginine in the compaction related to ligand binding (1991) (22)
The allosteric mechanism of substrate-specific transport in SLC6 is mediated by a volumetric sensor (2019) (22)
Structural and energetic parameters of Ca2+ binding to peptides and proteins (1988) (21)
The Allostery Landscape: Quantifying Thermodynamic Couplings in Biomolecular Systems (2016) (21)
The Molecular Basis of Structure-Activity Relationships: Quantum Chemical Recognition Mechanisms in Drug-Receptor Interactions (1979) (21)
Active State-like Conformational Elements in the β2-AR and a Photoactivated Intermediate of Rhodopsin Identified by Dynamic Properties of GPCRs† (2008) (21)
Conformational Dynamics on the Extracellular Side of LeuT Controlled by Na+ and K+ Ions and the Protonation State of Glu290* (2016) (20)
Evolutionary Divergence of the C-terminal Domain of Complexin Accounts for Functional Disparities between Vertebrate and Invertebrate Complexins (2017) (20)
Databases and ontologies PDZBase : a protein – protein interaction database for PDZ-domains (2005) (20)
A theoretical study of the effect of primary and secondary structure elements on the proton transfer in papain (1989) (20)
Protein and Lipid Interactions Driving Molecular Mechanisms of in meso Crystallization (2014) (19)
Molecular orbital set determined by a localization procedure (1968) (19)
Modeling multi-component protein-DNA complexes: the role of bending and dimerization in the complex of p53 dimers with DNA. (2001) (19)
The LeuT-fold neurotransmitter:sodium symporter MhsT has two substrate sites (2018) (19)
A Dynamic Model of Membrane-Bound Phospholipase Cβ2 Activation by Gβγ Subunits (2011) (19)
Modeling membrane proteins based on low-resolution electron microscopy maps: a template for the TM domains of the oxalate transporter OxlT. (2005) (19)
The role of transmembrane segment 5 (TM5) in Na2 release and the conformational transition of neurotransmitter:sodium symporters toward the inward-open state (2017) (19)
Effects of imipramine on the Na+-dependent exchange and retention of gamma-aminobutyric acid by mouse brain subcellular particles. (1971) (18)
Site of action of phencyclidine. IV. Interaction of phencyclidine and its analogues on ionic channels of the electrically excitable membrane and nicotinic receptor: implications for behavioral effects. (1982) (18)
TIT for TAT: the properties of inosine and adenosine in TATA box DNA. (1999) (18)
Dynamic modulation of the lipid translocation groove generates a conductive ion channel in Ca2+-bound nhTMEM16 (2019) (18)
Substrate‐selective protein ectodomain shedding by ADAM17 and iRhom2 depends on their juxtamembrane and transmembrane domains (2020) (18)
Combined in vitro and in silico approaches to the assessment of stimulant properties of novel psychoactive substances – The case of the benzofuran 5-MAPB (2017) (18)
Quantum Chemical Studies of Morphine-Like Opiate Narcotics: Effect of Polar Group Variations (1974) (18)
Structure Calculation of Protein Segments Connecting Domains with Defined Secondary Structure: A Simulated Annealing Monte Carlo Combined with Biased Scaled Collective Variables Technique (2002) (18)
On the structural and mechanistic basis of function, classification, and ligand design for 5-HT receptors. (1990) (18)
Structural mimicry of proline kinks: tertiary packing interactions support local structural distortions. (2002) (17)
Use of Paramagnetic 19F NMR to Monitor Domain Movement in a Glutamate Transporter (2020) (17)
Selective binding of the TATA box-binding protein to the TATA box-containing promoter: analysis of structural and energetic factors. (1998) (17)
Perturbation treatment of multiple site reactivity: Molecule–molecule interactions (1976) (16)
Parameters and Methods in Quantitative Structure-Activity Relationships (1979) (16)
On the basis set dependence of reported limitations in predictions from electrostatic potentials (1978) (16)
Molecular determinants for binding of methylenedioxytryptamines at 5-HT/LSD receptors (1981) (16)
The role of Pro/Hyp-kinks in determining the transmembrane helix length and gating mechanism of a [Leu]zervamicin channel. (1992) (16)
Positioning and Stabilization of Dynorphin Peptides in Membrane Bilayers: the Mechanistic Role of Aromatic and Basic Residues Revealed from Comparative MD Simulations (2002) (16)
Schematic representation of residue-based protein context-dependent data: an application to transmembrane proteins. (1999) (16)
AIM for Allostery: Using the Ising Model to Understand Information Processing and Transmission in Allosteric Biomolecular Systems (2015) (16)
Molecular determinants for recognition of triazole and tetrazole analogs of histamine at H2-receptors. (1987) (15)
Conformational changes in dopamine transporter intracellular regions upon cocaine binding and dopamine translocation (2014) (15)
MOLECULAR DETERMINANTS FOR INTERACTION WITH THE LSD RECEPTOR: BIOLOGICAL STUDIES AND QUANTUM CHEMICAL ANALYSIS (1978) (15)
Near ab-initio methods for the calculations of large molecules: Comparison of pseudopotential and ab-initio results (1977) (15)
A finite expansion method for the calculation and interpretation of molecular electrostatic potentials (1986) (15)
Surface tension parameterization in molecular dynamics simulations of a phospholipid-bilayer membrane: Calibration and effects (2004) (15)
Pathways of Conformational Transitions in Proteins (2008) (14)
Thermodynamic Coupling Function Analysis of Allosteric Mechanisms in the Human Dopamine Transporter. (2018) (14)
Molecular determinants for the agonist activity of 2-methylhistamine and 4-methylhistamine at H2-receptors. (1986) (14)
Response of the histamine h2-receptor in brain to antidepressant drugs. (1982) (13)
Quantum chemistry in biomedical sciences (1981) (13)
MODELS FOR ACTIVE SITES OF METALLOENZYMES. II. INTERACTIONS WITH A MODEL SUBSTRATE * (1981) (13)
Structural Basis of Dopamine Receptor Activation (2010) (13)
Computational schemes for modeling proton transfer in biological systems: Calculations on the hydrogen bonded complex [CH3OH · H · NH3]+ (1985) (12)
Role of Annular Lipids in the Functional Properties of Leucine Transporter LeuT Proteomicelles (2016) (12)
Progressive DNA bending is made possible by gradual changes in the torsion angle of the glycosyl bond. (1998) (12)
Effects of phencyclidine on cardiac action potential: pH dependence and structure-activity relationships. (1983) (11)
A modified hamiltonian method for the study of multiple site reactivity: comparison with perturbation results (1977) (11)
One agonist and two receptors mediating the same effect: histamine receptors linked to adenylate cyclase in the brain. (1980) (11)
ESCRT-II/Vps25 constrains digit number by endosome-mediated selective modulation of FGF-SHH signaling. (2014) (11)
Some definitions of atomic regions in molecules and solids (1975) (10)
Gbeta subunit interacts with a peptide encoding region 956-982 of adenylyl cyclase 2. Cross-linking of the peptide to free Gbetagamma but not the heterotrimer. (1996) (10)
A theoretical model study of the comparative effectiveness of atropine and scopolamine action in the central nervous system. (1977) (10)
A GIPC1-Palmitate Switch Modulates Dopamine Drd3 Receptor Trafficking and Signaling (2016) (10)
Theoretical studies of molecular complexes: a probe into basis set and correlation effects (1980) (10)
Models for Active Sites of Metalloenzymes: Comparison of Zinc and Beryllium Containing Complexes (1980) (10)
Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteins (2019) (10)
Role of primary and secondary protein structure in neurotransmitter receptor activation mechanisms. (1988) (10)
Electron density redistribution in the stabilization of a molecular stacking complex: The nature and correction of basis set superposition errors (1981) (10)
Some structure activity relationships of phencyclidine derivatives as anticholinergic agents in vitro and in vivo. (1979) (10)
Mechanistic Insights from a Refined Three-dimensional Model of Integrin αIIbβ3* (2004) (9)
Batch mode generation of residue-based diagrams of proteins (2003) (9)
Differences in d-[3H]lysergic acid diethylamide binding in mouse cortex and hippocampus in vivo and in vitro revealed by radioautography and rapid filtration studies. (1984) (9)
Determinants of molecular reactivity as criteria for predicting toxicity: problems and approaches. (1985) (9)
N-body Information Theory (NbIT) Analysis of Rigid-Body Dynamics in Intracellular Loop 2 of the 5-HT2A Receptor (2014) (9)
Theoretical studies of molecular mechanisms of DNA damage induced by hydroxyl radicals. (1989) (9)
RETENTION AND EXCHANGE OF POTASSIUM IN A SYNAPTOSOMAL FRACTION OF MOUSE BRAIN (1970) (9)
EFFECTIVE POTENTIAL METHODS FOR USE IN ELECTRONIC STRUCTURE CALCULATIONS OF LARGE MOLECULES * (1981) (9)
The correlation between multidomain enzymes and multiple activation mechanisms--the case of phospholipase Cβ and its membrane interactions. (2011) (9)
Electrostatic analysis of DNA binding properties in lysine to leucine mutants of TATA-box binding proteins. (1995) (8)
Consequences of Sequential Ca2+ Occupancy for the Structure and Dynamics of CalbindinD9K: Computational Simulations and Comparison to Experimental Determinations in Solution (1993) (8)
Molecular mechanisms of radiation induced DNA damage: H-addition to bases, direct ionization and double strand break. (1991) (8)
Molecular mechanisms of radiation induced DNA damage: H-abstraction and beta-cleavage. (1991) (8)
Defining the histamine H2-receptor in brain: the interaction with LSD. (1978) (8)
Discriminant effects of behaviorally active and inactive analogs of phencyclidine on membrane electrical excitability. (1984) (8)
Characterization of Drug Reactivity in Cholinergic Systems by Molecular Interaction Potentials (1974) (8)
How the TATA Box Selects Its Protein Partner (1997) (8)
Practical considerations in calculations of the proton transfer in a model active site of papain (1987) (8)
Formulation of molecular forces and their analytical calculation (1974) (8)
QUANTUM MECHANICAL ANALYSIS OF ELECTRONIC TRANSITIONS IN SOME CYANINE DYE PHOTOSENSITIZERS (1973) (8)
Characterizing In Situ and In Transit Analytics of Molecular Dynamics Simulations for Next-Generation Supercomputers (2019) (7)
In support of the BMRB (2012) (7)
Recognition and activation mechanisms on the LSD/serotonin receptor: the molecular basis of structure activity relationships. (1978) (7)
Functional role of arginine-11 in the N-terminal helix of skeletal troponin C: combined mutagenesis and molecular dynamics investigation. (1995) (7)
Perturbation treatment of multiple site reactivity. II. Additivity in trimolecular interactions (1978) (7)
A lightweight method for evaluating in situ workflow efficiency (2020) (7)
Oligomerization Domains of G Protein-Coupled Receptors (2005) (7)
A second site rescue mutation partially restores functional expression to the serotonin transporter mutant V382P. (2003) (7)
A Structural Context for Studying Neurotransmitter Transporter Function (2004) (7)
Theoretical and experimental studies of drug–receptor interactions: Determinants for recognition of 5‐hydroxytryptamine analogs (1984) (7)
Studies of subcellular distribution of gamma-aminobutyric acid and glutamic decarboxylase in mouse brain. (1963) (6)
Histamine and psychotropic drugs. (1980) (6)
The Allostery Landscape: Quantifying Thermodynamic Couplings in Biomolecular Systems. (2016) (6)
Structural Intermediates in a Model of the Substrate Translocation Path in the Bacterial Glutamate Transporter Homologue GltPh (2012) (6)
Uptake of gamma-aminobutyric acid by mitochondrial and synaptosomal fractions from mouse brain. (1969) (6)
Mechanistic insights from a refined three-dimensional model of integrin alphaIIbbeta3. (2004) (6)
A molecular theory of recognition and activation at a 5-HT receptor based on a quantum chemical approach to structure activity relationships. (1985) (5)
Host protein kinases required for SARS-CoV-2 nucleocapsid phosphorylation and viral replication (2022) (5)
Analysis of the molecular electrostatic potential for the prediction of N-oxidation and biological activity of substituted pyridines. (1987) (5)
Parameters and mechanisms of calcium binding to peptides and proteins (1987) (5)
The effect of substitution on protonation sites: evidence for protonation at N(3) in N(7)-substituted adenine (1975) (5)
Direct optimization approach to molecular electron density calculation (1972) (5)
Structure and Activity of Membrane Receptors: Modeling and Computational Simulation of Ligand Recognition in a Three-Dimensional Model of the 5-Hydroxytryptamine(1A) Receptor. (1996) (5)
On the Relation Between Charge Redistribution and Intermolecular Forces in Models for Molecular Interactions in Biology (1981) (5)
9.12 Interactions of the Cell Membrane with Integral Proteins (2012) (5)
G (cid:98) Subunit Interacts with a Peptide Encoding Region 956 –982 of Adenylyl Cyclase 2 CROSS-LINKING OF THE PEPTIDE TO FREE G (cid:98)(cid:103) BUT NOT THE HETEROTRIMER* (1996) (4)
A Novel Metric to Evaluate In Situ Workflows (2020) (4)
The effect of a protein environment on the proposed activation mechanism of the histamine H2-receptor (1991) (4)
Structural Specificity in the Engineering of Biological Function: Insights from the Dynamics of Calmodulin (1992) (4)
Pharmacologically Distinct Ligands Induce Different States of 5-HT2AR and Trigger Different Membrane Remodeling: Implications For GPCR Oligomerization (2011) (4)
Identification of GATC‐ and CCGG‐recognizing Type II REases and their putative specificity‐determining positions using Scan2S—A novel motif scan algorithm with optional secondary structure constraints (2008) (4)
Protein-DNA interactions in the initiation of transcription: The Role of Flexibility and Dynamics of the TATA Recognition Sequence and the TATA Box Binding Protein (2001) (4)
Structure-function relations in radiation damaged DNA. (1991) (4)
Turkey must end violent response to protests. (2013) (4)
Multiple actions of phencyclidine: discriminant structure-activity relationships from molecular conformations and assay conditions. (1983) (4)
Multiplicity Change During Thermal Dissociation (1974) (4)
Molecular determinants of pH sensing in the proton-activated chloride channel (2022) (4)
Theoretical analysis of the activity of dimaprit derivatives on the H2-receptor. (1991) (3)
Computational Modeling of the N-Terminus of the Human Dopamine Transporter (hDAT) (2015) (3)
A Graphic Encoding Method for Quantitative Classification of Protein Structure and Representation of Conformational Changes (2019) (3)
Phencyclidine (PCP) and derivatives: pharmacology and structure-activity relationships [proceedings]. (1980) (3)
Ligand-Dependent Conformational Transitions in Molecular Dynamics Trajectories of GPCRs Revealed by a New Machine Learning Rare Event Detection Protocol (2021) (3)
Phosphatidylinositol phosphates modulate interactions between the StarD4 sterol trafficking protein and lipid membranes (2022) (3)
857 – HISTAMINE RECEPTORS IN BRAIN: HIGH-AFFINITY BINDING AND THE HISTAMINE SENSITIVE ADENYLATE CYCLASE. J.P. Green (1978) (2)
Graphic Encoding of Macromolecules for Efficient High-Throughput Analysis (2018) (2)
Models for molecular mechanisms in drug—receptor interactions. Serotonin and 5-hydroxyindole complexes with imidazolium cation (2009) (2)
Computational approaches to enzyme structure and function. (1986) (2)
On the structure and activity of membrane receptors: A computational simulation of ligand‐triggered activation in a model 5‐HT1A receptor (1997) (2)
Interaction with the Membrane Uncovers Essential Differences Between Highly Homologous GPCRs (2012) (2)
A Machine Learning Algorithm for the Detection of Function-Related Rare Events in MD Trajectories of Biomolecular Systems (2021) (2)
On the role of computational approaches to enzyme structure and function in the study of molecular processes in biology. An introduction. (1986) (2)
[13C]NMR chemical shifts and calculated electronic structures of serotonin congeners: relation to biological activity. (1979) (2)
Functional Mechanisms of G Protein-Coupled Receptors in a Structural Context (2004) (2)
A THEORETICAL INVESTIGATION OF HISTAMINE TAUTOMERISM (1985) (2)
Quantitative Analysis of Membrane Deformation by Multi-Helical Transmembrane Proteins (2011) (2)
Structural Change Mechanisms in Regulatory Proteins (1996) (2)
Recognition and activation of a 5-HT receptor by hallucinogens and indole derivatives. (1988) (2)
The allosteric mechanism leading to an open-groove lipid conductive state of the TMEM16F scramblase (2022) (2)
Abstract 115: An integrated framework of transcriptome analysis leads to mechanistic insights into the FTI/Taxol synergy (2010) (2)
Improved MethodforHPLCAnalysis ofPolyamines, Agmatine andAromatic Monoamines inPlant Tissue (1989) (2)
Recognition, Response: Quantum mechanics can account for the affinities of drugs and receptors (1981) (2)
Monitoring Dynamics of Large Membrane Proteins by 19F Paramagnetic Longitudinal Relaxation: Domain Movement in a Glutamate Transporter Homolog (2019) (2)
Simulation of pH-Dependent Conformational Transitions in Membrane Proteins: The CLC-ec1 Cl−/H+ Antiporter (2021) (2)
An equilibrium constant pH molecular dynamics method for accurate prediction of pH-dependence in protein systems: Theory and application (2020) (2)
The solvent effect in enzyme—substrate interactions: Models of carboxypeptidase (2009) (1)
Phosphatidylinositol (4,5)‐bisphosphate regulates psychostimulant behaviors through its interaction with the dopamine transporter (803.2) (2014) (1)
Hallucinogens acting at 5-HT receptors: toward a mechanistic understanding at atomic resolution. (1994) (1)
Development and application of a knowledge-based scale for the analysis and prediction of interior facing surfaces in transmembrane protein domains (2004) (1)
Evidence for a Carrier-mediated Transfer Model for the Accumulation of 14 C-γ-Aminobutyric Acid by Brain Particles at Zero Degrees Centigrade (1967) (1)
Quantitative Comparison of GPCR Interactions with the Lipid Bilayer of the Cubic and Lamellar Mesophases (2012) (1)
The Substrate Translocation Pathway and Transport Mechanism in the Dopamine Transporter (2009) (1)
Reactivity characteristics of large molecules and their biological activity: Indolealkylamines on the LSD/serotonin receptor (2009) (1)
The permeation of potassium ions through the lipid scrambling path of the membrane protein nhTMEM16 (2022) (1)
A metactoid sensitization model to describe multiple receptors linked to a common response: application to histamine receptors coupled to [3H]cyclic AMP accumulation in guinea pig cortex. (1989) (1)
Dual-Reporter System for Real-Time Monitoring of SARS-CoV-2 Main Protease Activity in Live Cells Enables Identification of an Allosteric Inhibition Path (2022) (1)
A mechanistic basis for design of selective agonists for 5-HT receptors. (1991) (1)
Theoretical studies on the activation mechanism of the histamine H2-receptor: The guanidine substitution and its role in the partial agonism of N(alpha)-guanylhistamine (2009) (1)
Channelrhodopsin-2 Function is Modulated by Residual Hydrophobic Mismatch with the Surrounding Lipid Environment (2019) (1)
New Computational Approaches for NMR-based Drug Design: A Protocol for Ligand Docking to Flexible Target Sites (2006) (1)
Sodium-dependent metabolism and transport of γ-aminobutyric acid in subcellular particles from brain (2005) (1)
A molecular theoretical model of recognition and activation at a 5-HT receptor. (1989) (1)
Theoretical models for molecular mechanisms in biological systems: Tryptamine congeners acting on an LSD—Serotonin receptor (2009) (1)
Probing the Cytoplasmic Substrate Permeation Pathway of the Serotonin Transporter with Steered Molecular Dynamics Simulation (2009) (1)
Conformational Cycle Of A Bacterial Homolog Of Human Neurotransmitter Sodium Symporters (2009) (1)
Theoretical Study of the Solvent Effect on Ionization and Partition Behavior in Related Opiate Narcotics: Hydromorphone and Oxymorphone (1976) (1)
Missense mutations in the dopamine transporter gene associate with adult parkinsonism and ADHD Supplementary Information (2014) (1)
GPCRmd uncovers the dynamics of the 3D-GPCRome (2020) (1)
Brownian dynamics simulations of the reactions of hydrated electrons with components of DNAs and a DNA double‐helix (1997) (1)
TRAC: A Platform for Structure-Function Studies of NSS-Proteins Integrates Information from Bioinformatics and Biomedical Literature (2010) (1)
Differences in conformational properties of the second intracellular loop in 5HT2C receptors modified by RNA editing can account for the silencing of constitutive activity (2000) (1)
Large-Scale MD Simulations Reveal Structural Elements of the Activated State in the 5-HT2a Receptor and their Relation to Cholesterol Dynamics (2010) (1)
A Metactoid‐Sensitization Model for the Classification of Histamine Receptors Coupled to [3H]cAMP Accumulation in a Vesicular Preparation of Guinea Pig Cerebral Cortex a (1987) (1)
Probing the Dynamic Structure and Function of Intracellular Loop 2 in Structurally Cognate GPCRs (2009) (1)
Molecular determinants for recognition of phencyclidine derivatives at muscarinic cholinergic receptors (2009) (1)
Supplemental Information Structure of Dimeric and Tetrameric Complexes of the BAR Domain Protein PICK 1 Determined by Small-Angle X-Ray Scattering (1)
Interleaflet Coupling in Asymmetric Membranes: Protocols and Revelations (2018) (1)
Role of Hydrophilic Groove of the TMEM16 Protein in Lipid Scrambling (2017) (0)
Mechanistic Insights from Modeling the Substrate Translocation Path of the Bacterial Glutamate Transporter Homologue GltPh (2013) (0)
Identifying Transient Binding Pockets in Protein Dynamics for Allosteric Drug Design (2015) (0)
Like Fish Out of Water: Membrane Proteins in Detergent Micelles (2013) (0)
Brownian dynamics simulations of the reactions of hydrated electrons with components of DNAs and a DNA double-helix (1997) (0)
Functional Consequences of Incomplete Hydrophobic Matching at TM1 of the LeuT Transporter (2013) (0)
The GPCR Opsin Translocates Lipids via a Dynamic Mechanism Specified by Markov State Model Analysis of Molecular Dynamics Trajectories (2018) (0)
From Physics to Phenotype: New Insights into Allosteric Transport Mechanisms in LeuT (2016) (0)
Molecular Dynamics Simulation Study of a Mutant Construct of the Archaeal Glutamate Transporter GltPh with Transport Rates as Fast as its Human Counterpart (2015) (0)
Transmembrane five effects on functional selectivity at the dopamine D2L receptor (2006) (0)
Allosteric pathways of pH-sensitivity in a proton activated chloride channel (2022) (0)
Structural Basis of Lipid Scrambling and Ion Conduction by TMEM16 Scramblases (2020) (0)
Structure of Dimeric and T etrameric Complexes of the BAR Domain Protein PICK 1 Determined by Small-Angle X-Ray Scattering Graphical (2015) (0)
Revealing the allosteric mechanism of pH-dependence in the proton-activated chloride channel. (2023) (0)
Allostery in the Ion-Controlled Conformational Dynamics of LeuT (2013) (0)
Adaptive Sampling using a Geometric Brownian Motion Model to Predict MD Trajectory Mobility on a Free Energy Surface (2021) (0)
Elucidating the Mechanism of Membrane Destabilization by the Preferred Modes of Insertion of the Sars-Cov2 Fusion Peptide (2021) (0)
Design and Characterization of Small Molecule Inhibitors of the PICK1 PDZ Domain with Binding Free Energy Calculations (2010) (0)
A New Bend-Twist-Stretch Model Enables Coarse Graining of Elastic Network Models and of Any 3D Graph Irrespective of Atom Connectedness (2009) (0)
Reactivities of Acrylic and Methacrylic Acids in a Nucleophilic Addition Model of Their Biological Activity. (1988) (0)
Thermodynamic Coupling Function Analysis of Allosteric Coupling between Na + Release and Inward-Opening in the Human Dopamine Transporter (2018) (0)
THE EFFECT OF SUBSTITUTION ON PROTONATION SITES, EVIDENCE FOR PROTONATION AT N(3) IN N(7)-SUBSTITUTED ADENINE (1975) (0)
Exploring the molecular mechanism of PIP2-regulated sterol transport by StARD4 (2022) (0)
Structure, Dynamics, and Mechanism of the Leucine Transporter Studied by Double Electron Electron Resonance Spectroscopy (2012) (0)
Simultaneous Identification, Visualization, and Comparison of Complex Events in Molecular Dynamics Simulations (2015) (0)
Crystal structure of LeuT-E290S with bound Br (2013) (0)
Computational Account of the First Stages in the Elevator Motion of the Human EAAT3 Glutamate Transporter (2021) (0)
Simulation of Molecular Stereoelectronic Mechanism for the Interaction of Hallucinogens and Indole Derivatives at 5-HT Receptors (2018) (0)
Rigorous Representation of Transporters as Allosteric Machines Enables a Quantitative Understanding of their Functional Mechanisms (2017) (0)
MOLECULAR MECHANISMS OF RADIATION CLEAVAGE INDUCED DNA DAMAGE: H-ABSTRACTION AND p- (1991) (0)
Path Searching Towards the Symmetric Inward Open Structure of LeuT (2013) (0)
Simulations of receptor activation mechanisms as a guide for drug design (1989) (0)
Pycnodysostosis: Expression and Biochemical Characterization of Missense Mutations in the Cathepsin K Gene • 718 (1998) (0)
On the possible use of analytic potentials in the scattered-wave method (2009) (0)
Multiple exchanges and double mutations probe molecular mechanisms of the serotonin 5-HT-2 receptor (1995) (0)
Introduction: Theoretical chemistry in biology: From molecular structure to functional mechanisms (1998) (0)
Implementation of the GAUSSIAN 78 programs on the NYU VAX/11-780: a probe into basis set and correlation effects on the structure of molecular complexes. [Complexes of p- and m-hydroxylaniline with formamidinium cation] (1980) (0)
Some new quantum chemical procedures for the analysis of drug—receptor interactions (2009) (0)
Membrane Receptors & Signal Transduction II (2009) (0)
Structure and Selectivity of a Bacterial Concentrative Nucleoside Transporter (2013) (0)
The Role of Direct Effects of Drugs of Abuse Binding to the hDAT Molecule in their Diverse Behavioral Phenotypes (2020) (0)
MOLECULAR ELECTROSTATIC POTENTIALS PART 2, MECHANISTIC ASPECTS OF ELECTROPHILIC INTERACTIONS OF SOME FIVE-MEMBERED HETEROCYCLES (1975) (0)
Intermediates, state transitions, and ligand coupling in the dynamic mechanism of the hEAAT3 glutamate transporter (2022) (0)
Simulation and Modeling (2012) (0)
Molecular Mechanism of Lipid Scrambling by Opsin (2017) (0)
Dissecting Functional Correlates of a Double Mutation Enhancing GltPh Transport Efficiency using Alchemical Free Energy Calculations (2016) (0)
The Allosteric Role of Ion Binding in the Functional Mechanisms of Transporters With LeuT Fold (2010) (0)
Quantification and Analysis of Combination Drug Synergy in High-Throughput Transcriptome Studies (2010) (0)
Conformational Dynamics in the Transport Cycle of Leucine Transporter on the Extracellular-Side (2012) (0)
A Key Role for TM5 in the Na+-Coupled Alternating-Access Mechanism Revealed by Computational Analysis of the MhsT Structures (2015) (0)
A Partially Closed State in Nhtmem16 Scramblase is Enabled by Lipid Tail Insertion into the Protein Groove (2019) (0)
Pycnodysostosis: Identification, Characterization, and Molecular Modeling of Cathepsin K Mutations • 107 (1997) (0)
The Molecular Determinants of the Zinc Transporter, hZIP4 (2013) (0)
Molecular models for muscarinic ligands (1986) (0)
Bridging the Gap between Computation and Experiments in GPCRs (2016) (0)
Epilogue: New Levels of Complexity in the Functional Roles of Modular Protein Interaction Domains: Switches and Sockets in the Circuit Diagrams of Cellular Systems Biology (2005) (0)
How structural elements added by evolution from bacterial transporters to human SLC6 homologs have enabled new functional properties (2018) (0)
Allosteric mechanisms of the dopamine signaling machines: The moving stories of GPCRs and transporters (2016) (0)
9.1 Theoretical Biophysics: A Cornerstone of Understanding in Modern Biology and Biomedicine (2012) (0)
Structure and Dynamics of Helix-8 in GPCR-PDZ-Domain Interactions (2013) (0)
The Interaction of Proteins with Asymmetric Lipid Bilayers (2016) (0)
How PIP2 Lipids Regulate the Position and Phosphorylation of the Syntaxin N-Terminus (2012) (0)
A Refined Three-Dimensional Model of Integrin aIIbb3 (2004) (0)
Ethical considerations in air pollution research. (1963) (0)
Transport domain motions in a glutamate transporter homologue determine turnover rate (2015) (0)
Identification of the Extracellular Gate of a TMEM16 Scramblase (2018) (0)
Modeling Orientation-Constrained Reactions: A Study Of Crowding Effects With Brownian Dynamics Simulation (2009) (0)
Systematic analysis of tobacco smoke induced changes in oral epithelial cell transcriptome. (2006) (0)
Calculating Membrane Area Compressibility from MD Simulations: a Novel Computational Framework (2017) (0)
Evidence for a carrier-mediated transfer model for the accumulation of14C-γ-aminobutyric acid by brain particles at zero degrees centigrade (2005) (0)
γ-Aminobutyric Acid Binding and Content in Density Gradient Subfractions of Mouse Brain (1964) (0)
Gating mechanism of the extracellular entry to the lipid pathway in a TMEM16 scramblase (2018) (0)
Sodium‐induced allosteric changes in D2 dopamine receptor local dynamics modulate ligand selectivity (2008) (0)
Abstract 4911: Molecular investigation of the FTI/Taxol synergy using an integrated framework of transcriptome analysis (2011) (0)
Adsorption Of Bar-domain Proteins To Charged Lipid Membranes Causes Deformations And Lipid Demixing (2009) (0)
The Role of Annular Lipids in the Mechanism of Membrane Protein Solubilization and Formation of Functionally Competent Proteomicelles (2015) (0)
A new computational method for membrane compressibility: Bilayer mechanical thickness revisited (2018) (0)
Vectorial Cholesterol Transport by STARD4 is Mediated by Specific PIP2 Membrane Composition (2017) (0)
How structural elements added in evolution from bacterial transporters serve human SLC6 homologs (2017) (0)
Translocation of TonB Dependent Colicins (2013) (0)
ESCRT-II / Vps 25 Constrains D igit Number by Endosome-Mediated Selective Modulation of FGF-SHH Signaling Graphical (2014) (0)
Molecular mechanisms of radiation-induced DNA damage: direct ionization, H-abstraction and β-cleavage (1990) (0)
INTRODUCTION (1981) (0)
A New Constant pH Method to Simultaneously Predict pH-Induced Conformational Changes and Individual PKA Values in Large Biomolecules (2020) (0)
W1983 Identification of Putative Functional Domains of Human Trefoil Factor Family-3 (TFF3) (2008) (0)
X-ray structure of LeuT in an inward-facing occluded conformation reveals mechanism of substrate release (2020) (0)
The interaction of calcium ions with specific residues in the SARS-CoV fusion peptide and the regulation of viral infectivity (2022) (0)
Structural Transition between the Inward- and Outward-Facing States of the Glutamate Transporter in Different Lipid Environments (2013) (0)
Theoretical studies of the activation mechanism of histamine H2-receptors: Dimaprit and the receptor model (2009) (0)
Allosterically coupled conformational dynamics in solution prepare the sterol transfer protein StarD4 to release its cargo upon interaction with target membranes (2023) (0)
It Takes Two: Bimodal interactions between the SARS-CoV-1 fusion peptide and Ca2+ ions promote membrane insertion and viral entry (2022) (0)
How structural elements evolving from bacterial to human SLC6 transporters enabled new functional properties (2018) (0)
A partially-open inward-facing intermediate conformation of LeuT is associated with Na+ release and substrate transport (2018) (0)
Analysis of the molecular determinants for furin cleavage of the spike protein S1/S2 site in defined strains of the prototype coronavirus murine hepatitis virus (MHV) (2023) (0)

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