Bert L. De Groot
#144,331
Most Influential Person Now
Bert L. De Groot's AcademicInfluence.com Rankings
Bert L. De Grootchemistry Degrees
Chemistry
#3767
World Rank
#4807
Historical Rank
Computational Chemistry
#37
World Rank
#37
Historical Rank
Organic Chemistry
#591
World Rank
#680
Historical Rank
Download Badge
Chemistry
Bert L. De Groot's Degrees
- PhD Chemistry University of Groningen
- Masters Chemistry University of Groningen
Why Is Bert L. De Groot Influential?
(Suggest an Edit or Addition)Bert L. De Groot's Published Works
Number of citations in a given year to any of this author's works
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
- CHARMM36m: an improved force field for folded and intrinsically disordered proteins (2016) (2618)
- Molecular Anatomy of a Trafficking Organelle (2006) (2055)
- Ligand docking and binding site analysis with PyMOL and Autodock/Vina (2010) (1255)
- g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates (2010) (1132)
- Recognition Dynamics Up to Microseconds Revealed from an RDC-Derived Ubiquitin Ensemble in Solution (2008) (953)
- Mechanism of selectivity in aquaporins and aquaglyceroporins (2008) (371)
- Water Permeation Across Biological Membranes: Mechanism and Dynamics of Aquaporin-1 and GlpF (2001) (338)
- Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment. (2015) (319)
- Acyl chain order parameter profiles in phospholipid bilayers: computation from molecular dynamics simulations and comparison with 2H NMR experiments (2007) (290)
- Sequential N‐ to C‐terminal SNARE complex assembly drives priming and fusion of secretory vesicles (2006) (281)
- Kinetics, statistics, and energetics of lipid membrane electroporation studied by molecular dynamics simulations. (2008) (272)
- Prediction of protein conformational freedom from distance constraints (1997) (270)
- An efficient method for sampling the essential subspace of proteins. (1996) (265)
- The dynamics and energetics of water permeation and proton exclusion in aquaporins. (2005) (262)
- The mechanism of proton exclusion in the aquaporin-1 water channel. (2003) (259)
- More bang for your buck: Improved use of GPU nodes for GROMACS 2018 (2019) (204)
- Predicting free energy changes using structural ensembles. (2009) (202)
- Scrutinizing molecular mechanics force fields on the submicrosecond timescale with NMR data. (2010) (199)
- Domain motions in bacteriophage T4 lysozyme: A comparison between molecular dynamics and crystallographic data (1998) (173)
- Best bang for your buck: GPU nodes for GROMACS biomolecular simulations (2015) (167)
- Protein thermostability calculations using alchemical free energy simulations. (2010) (163)
- pmx: Automated protein structure and topology generation for alchemical perturbations (2014) (162)
- A comparison of techniques for calculating protein essential dynamics (1997) (159)
- Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge. (2014) (155)
- Crystal Structure of a Yeast Aquaporin at 1.15 Å Reveals a Novel Gating Mechanism (2009) (154)
- A Non-canonical Voltage-Sensing Mechanism Controls Gating in K2P K+ Channels (2016) (149)
- A refined structure of human aquaporin‐1 (2001) (137)
- Detection of Functional Modes in Protein Dynamics (2009) (136)
- Does CO2 permeate through aquaporin-1? (2006) (133)
- Computational analysis of local membrane properties (2013) (132)
- Geometry-based sampling of conformational transitions in proteins. (2007) (125)
- Mechanism of hyaluronan degradation by Streptococcus pneumoniae hyaluronate lyase. Structures of complexes with the substrate. (2002) (124)
- Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations (2010) (121)
- Speeding up parallel GROMACS on high‐latency networks (2007) (118)
- Secondary structure propensities in peptide folding simulations: a systematic comparison of molecular mechanics interaction schemes. (2009) (116)
- Normal modes and essential dynamics. (2008) (115)
- Essential dynamics of reversible peptide folding: memory-free conformational dynamics governed by internal hydrogen bonds. (2001) (110)
- Mechanisms of Anion Conduction by Coupled Glutamate Transporters (2015) (109)
- Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations? (2009) (100)
- Aquaporin-9 Protein Is the Primary Route of Hepatocyte Glycerol Uptake for Glycerol Gluconeogenesis in Mice* (2011) (99)
- Self-consistent residual dipolar coupling based model-free analysis for the robust determination of nanosecond to microsecond protein dynamics (2008) (98)
- Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. (2013) (96)
- Crystal Structure of an Ammonia-Permeable Aquaporin (2016) (93)
- The consistency of large concerted motions in proteins in molecular dynamics simulations. (1996) (91)
- Quaternary Ammonium Compounds as Water Channel Blockers (2006) (91)
- An extended sampling of the configurational space of HPr from E. coli (1996) (90)
- Large scale relative protein ligand binding affinities using non-equilibrium alchemy†‡ (2019) (89)
- Exocytosis requires asymmetry in the central layer of the SNARE complex (2000) (86)
- New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations. (2012) (82)
- A pharmacological master key mechanism that unlocks the selectivity filter gate in K+ channels (2019) (82)
- Water permeation through gramicidin A: desformylation and the double helix: a molecular dynamics study. (2002) (82)
- Bending of the calmodulin central helix: A theoretical study (1996) (81)
- Potentials of mean force and permeabilities for carbon dioxide, ammonia, and water flux across a Rhesus protein channel and lipid membranes. (2010) (80)
- Structure and flexibility of Streptococcus agalactiae hyaluronate lyase complex with its substrate. Insights into the mechanism of processive degradation of hyaluronan. (2002) (79)
- Protein dynamics derived from clusters of crystal structures. (1997) (79)
- Progress in the analysis of membrane protein structure and function (2002) (78)
- Calculation of binding free energies. (2015) (78)
- The 4.5 A structure of human AQP2. (2005) (76)
- Conformational changes in the chaperonin GroEL: new insights into the allosteric mechanism. (1999) (75)
- The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations (2019) (75)
- Alternative splicing of SNAP-25 regulates secretion through nonconservative substitutions in the SNARE domain. (2005) (73)
- Short-range order and collective dynamics of DMPC bilayers: a comparison between molecular dynamics simulations, X-ray, and neutron scattering experiments. (2007) (73)
- The 5 angstrom structure of heterologously expressed plant aquaporin SoPIP2;1 (2005) (72)
- Toward an exhaustive sampling of the configurational spaces of the two forms of the peptide hormone guanylin. (1996) (72)
- Structural homology of the central conserved region of the attachment protein G of respiratory syncytial virus with the fourth subdomain of 55-kDa tumor necrosis factor receptor. (1998) (70)
- A molecular mechanism for transthyretin amyloidogenesis (2019) (68)
- Discovery of novel human aquaporin-1 blockers. (2013) (64)
- Molecular driving forces defining lipid positions around aquaporin-0 (2012) (64)
- Voltage-regulated water flux through aquaporin channels in silico. (2010) (62)
- Spontaneous Quaternary and Tertiary T-R Transitions of Human Hemoglobin in Molecular Dynamics Simulation (2010) (61)
- Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. (2012) (61)
- Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling (2019) (60)
- Insights into the molecular basis for substrate binding and specificity of the wild-type L-arginine/agmatine antiporter AdiC (2016) (60)
- Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation (2018) (60)
- A kinetic model for the internal motions of proteins: Diffusion between multiple harmonic wells (1999) (58)
- Kinetics of conformational sampling in ubiquitin. (2011) (57)
- Ubiquitin Dynamics in Complexes Reveal Molecular Recognition Mechanisms Beyond Induced Fit and Conformational Selection (2012) (57)
- Population shuffling of protein conformations. (2015) (55)
- The structure of the aquaporin-1 water channel: a comparison between cryo-electron microscopy and X-ray crystallography. (2003) (53)
- Partial least-squares functional mode analysis: application to the membrane proteins AQP1, Aqy1, and CLC-ec1. (2012) (52)
- Allosteric switch regulates protein–protein binding through collective motion (2016) (52)
- The atomistic mechanism of conformational transition in adenylate kinase: a TEE-REX molecular dynamics study. (2008) (49)
- Visualization of the mechanosensitive ion channel MscS under membrane tension (2021) (48)
- Binding of glutamate to the umami receptor. (2010) (48)
- A Designed Conformational Shift To Control Protein Binding Specificity** (2014) (48)
- CHARMM36: An Improved Force Field for Folded and Intrinsically Disordered Proteins (2017) (47)
- Mapping the Conformational Dynamics and Pathways of Spontaneous Steric Zipper Peptide Oligomerization (2011) (46)
- Predicting free energy changes using structural ensembles (2009) (45)
- H95 Is a pH-Dependent Gate in Aquaporin 4. (2015) (44)
- Residual dipolar couplings as a tool to study molecular recognition of ubiquitin. (2008) (42)
- GROmaρs: A GROMACS-Based Toolset to Analyze Density Maps Derived from Molecular Dynamics Simulations. (2019) (42)
- The 5A structure of heterologously expressed plant aquaporin SoPIP2;1. (2005) (42)
- Molecular dynamics simulations using temperature-enhanced essential dynamics replica exchange. (2007) (41)
- tCONCOORD‐GUI: Visually supported conformational sampling of bioactive molecules (2009) (40)
- Computer simulations of structure-activity relationships for HERG channel blockers. (2011) (40)
- A single NaK channel conformation is not enough for non-selective ion conduction (2018) (40)
- Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations. (2005) (40)
- The fold of human aquaporin 1. (2000) (38)
- Mobility of a one-dimensional confined file of water molecules as a function of file length. (2006) (38)
- pmx Webserver: A User Friendly Interface for Alchemistry (2017) (38)
- A β-barrel for oil transport through lipid membranes: Dynamic NMR structures of AlkL (2020) (37)
- The conduction pathway of potassium channels is water free under physiological conditions (2019) (37)
- The 6.9-A structure of GlpF: a basis for homology modeling of the glycerol channel from Escherichia coli. (2000) (37)
- Phosphorylation of rat aquaporin‐4 at Ser111 is not required for channel gating (2013) (36)
- Mechanistic Insights into Microsecond Time-Scale Motion of Solid Proteins Using Complementary 15N and 1H Relaxation Dispersion Techniques. (2019) (35)
- The thermodynamic influence of trapped water molecules on a protein-ligand interaction. (2009) (35)
- Is TEA an inhibitor for human Aquaporin-1? (2008) (35)
- Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches (2021) (32)
- Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven Approaches (2019) (32)
- Structural Basis for Glycerol Efflux and Selectivity of Human Aquaporin 7. (2019) (32)
- Probing the Energy Landscape of Activation Gating of the Bacterial Potassium Channel KcsA (2013) (31)
- The persistent question of potassium channel permeation mechanisms. (2021) (31)
- Determinants of water permeability through nanoscopic hydrophilic channels. (2009) (30)
- Collective Dynamics Underlying Allosteric Transitions in Hemoglobin (2013) (30)
- Invariance of single-file water mobility in gramicidin-like peptidic pores as function of pore length. (2007) (30)
- Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps (2007) (30)
- The identification of novel, high affinity AQP9 inhibitors in an intracellular binding site (2013) (29)
- Mechanism of Mechanosensitive Gating of the TREK-2 Potassium Channel. (2018) (28)
- Identification of kinetic order parameters for non-equilibrium dynamics. (2018) (28)
- Alchemical Free Energy Calculations for Nucleotide Mutations in Protein-DNA Complexes. (2017) (28)
- Molecular dynamics simulations of protein G challenge NMR-derived correlated backbone motions. (2005) (27)
- Voltage Dependence of Conformational Dynamics and Subconducting States of VDAC-1 (2016) (27)
- Ligand-release pathways in the pheromone-binding protein of Bombyx mori. (2006) (26)
- Aquaporin 4 as a NH3 Channel* (2016) (26)
- Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy. (2017) (25)
- An Atomistic View of Amyloidogenic Self-assembly: Structure and Dynamics of Heterogeneous Conformational States in the Pre-nucleation Phase (2016) (25)
- Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin. (2010) (25)
- Alternate structural conformations of Streptococcus pneumoniae hyaluronan lyase: insights into enzyme flexibility and underlying molecular mechanism of action. (2006) (24)
- Lipid-protein interactions modulate the conformational equilibrium of a potassium channel (2020) (23)
- Mechanism of Hyaluronan Degradation byStreptococcus pneumoniae Hyaluronate Lyase (2002) (23)
- Optimal superpositioning of flexible molecule ensembles. (2013) (23)
- Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common features. (2014) (22)
- Towards computional specificity screening of DNA-binding proteins (2011) (22)
- Structure, gating and interactions of the voltage-dependent anion channel (2021) (22)
- Identification of Selective Inhibitors of the Potassium Channel Kv1.1–1.2(3) by High-Throughput Virtual Screening and Automated Patch Clamp (2012) (21)
- Molecular dynamics in principal component space. (2012) (21)
- Resolving the Atomistic Modes of Anle138b Inhibitory Action on Peptide Oligomer Formation. (2017) (21)
- Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations. (2020) (21)
- Alchemical absolute protein–ligand binding free energies for drug design (2021) (21)
- Localization and Ordering of Lipids Around Aquaporin-0: Protein and Lipid Mobility Effects (2017) (21)
- Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software (2020) (18)
- Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical Calculations. (2018) (18)
- On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size (2020) (18)
- Comment on ‘Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size’ (2019) (17)
- A Molecular Switch Driving Inactivation in the Cardiac K+ Channel hERG (2012) (17)
- Accurate Calculation of Free Energy Changes upon Amino Acid Mutation. (2018) (16)
- Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' (2019) (15)
- Lipid Bilayer Composition Influences the Activity of the Antimicrobial Peptide Dermcidin Channel. (2019) (15)
- A decade of debate: significance of CO2 permeation through membrane channels still controversial. (2011) (14)
- Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels. (2008) (14)
- Conotoxin κM-RIIIJ, a tool targeting asymmetric heteromeric Kv1 channels (2018) (13)
- The membrane anchor of the transcriptional activator SREBP is characterized by intrinsic conformational flexibility (2015) (13)
- Partial least squares for dependent data. (2015) (12)
- Role of Pore-Lining Residues in Defining the Rate of Water Conduction by Aquaporin-0. (2017) (11)
- Structural plasticity of the selectivity filter in a nonselective ion channel (2021) (11)
- GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design (2022) (11)
- Domain motions of hyaluronan lyase underlying processive hyaluronan translocation (2009) (11)
- Gating Charge Calculations by Computational Electrophysiology Simulations. (2017) (11)
- Structural mechanism of yeast aquaporin gating. (2009) (11)
- Temperature dependence of protein-water interactions in a gated yeast aquaporin (2017) (10)
- In silico assessment of the conduction mechanism of the Ryanodine Receptor 1 reveals previously unknown exit pathways (2018) (10)
- Pyruvate carboxylase deficiency type A and type C: Characterization of five novel pathogenic variants in PC and analysis of the genotype–phenotype correlation (2019) (10)
- Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design (2022) (10)
- Essential degrees of freedom of proteins (1995) (10)
- Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset (2019) (10)
- Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors (2020) (9)
- The 3D structure of lipidic fibrils of α-synuclein (2022) (9)
- Phosphorylation‐induced torsion‐angle strain in the active center of HPr, detected by NMR and restrained molecular dynamics refinement (1996) (9)
- Building Adaptive Capacity through Learning in Project-Oriented Organisations in Infrastructure Planning (2020) (9)
- Structural basis for antibiotic action of the B1 antivitamin 2′-methoxy-thiamine (2020) (9)
- in Solution Revealed from an RDC-Derived Ubiquitin Ensemble Recognition Dynamics Up to Microseconds (2008) (9)
- Structure and Flexibility of Streptococcus agalactiaeHyaluronate Lyase Complex with Its Substrate (2002) (9)
- Binding Affinities Controlled by Shifting Conformational Equilibria: Opportunities and Limitations (2015) (8)
- Conformational analysis of retinoids and restriction of their dynamics by retinoid-binding proteins. (1996) (8)
- Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels. (2012) (8)
- The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils (2022) (7)
- The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation (2020) (7)
- Interpretation of Interfacial Protein Spectra with Enhanced Molecular Simulation Ensembles. (2018) (6)
- Partial least squares functional mode analysis (2012) (6)
- How the dynamics of the metal-binding loop region controls the acid transition in cupredoxins. (2013) (6)
- Enhancing NMR derived ensembles with kinetics on multiple timescales (2019) (6)
- Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing CαHα-CαHα bonds in anti-parallel β-sheets. (2018) (5)
- Molecular Dynamics Simulations using Temperature Enhanced Essential dynamics Replica EXchange ( TEE-REX ) (2007) (5)
- Chemical Space Exploration with Active Learning and Alchemical Free Energies (2022) (5)
- Comment on "Molecular selectivity in aquaporin channels studied by the 3D-RISM theory". (2011) (5)
- ATP–Magnesium Coordination: Protein Structure-Based Force Field Evaluation and Corrections (2021) (5)
- Author Correction: Temperature dependence of protein-water interactions in a gated yeast aquaporin (2017) (4)
- Aquaporin 4 as a NH 3 Channel (2016) (4)
- Improved validation of IDP ensembles by one-bond Cα–Hα scalar couplings (2015) (4)
- One Plus One Makes Three: Triangular Coupling of Correlated Amino Acid Mutations. (2021) (3)
- Protein Dynamics: From Structure to Function (2009) (3)
- Lipid–protein forces predict conformational changes in a mechanosensitive channel (2020) (3)
- Molecular Simulations of Ion Permeation, Gating and Selectivity in K+ Channels (2019) (2)
- Structure and function of water channels. (2002) (2)
- Gromaps: A Gromacs-Based Toolset to Analyse Density Maps Derived from Molecular Dynamics Simulations (2019) (2)
- Direct Detection of Bound Ammonium Ions in the Selectivity Filter of Ion Channels by Solid-State NMR (2022) (2)
- Improved GROMACS Scaling on Ethernet Switched Clusters (2006) (2)
- Structural Ensembles of Intrinsically Disordered Proteins using Molecular Dynamics Simulation (2015) (2)
- Visualization of the mechanosensitive ion channel MscS under membrane tension (2021) (2)
- Comment on ‘Response to comment on ‘Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size’’ (2019) (2)
- Insights from the first Principles based large scale protein thermostability calculations. (2016) (2)
- The thermodynamic influence of trapped water molecules on a protein-ligand interaction (2010) (2)
- Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field (2014) (2)
- Author response: Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' (2019) (1)
- Computational Electrophysiology Reveals Ion Channel Permeation in Atomistic Detail (2012) (1)
- Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case (2022) (1)
- PLOS Computational Biology 2017 Reviewer and Editorial Board Thank You (2018) (1)
- Quantifying Asymmetry of Multimeric Proteins. (2018) (1)
- Ions in Action - Studying Ion Channels by Computational Electrophysiology in GROMACS (2017) (1)
- Crystal Structure of a Yeast Aquaporin at 1.15 A Reveals a Novel Gating Mechanism.1.15 A (2009) (1)
- Electroporation Studied by Molecular Dynamics Simulations (2008) (1)
- Prediction of protein flexibility from geometrical constraints (2005) (1)
- The molecular dynamics of ion channel permeation, selectivity and gating. (2016) (1)
- A litmus test for classifying recognition mechanisms of transiently binding proteins (2022) (1)
- A homology model of H. pylori OMPLA. (2008) (1)
- Structure and Dynamics of the Human Antimicrobial Peptide Dermcidin Oligomer: It is an Ion Channel (2012) (1)
- Ubiquitin Dynamics in Complexes (2012) (1)
- 1.15 Angstrom crystal structure of P.pastoris aquaporin, Aqy1, in a closed conformation at pH 3.5 (2009) (1)
- Driving Forces underlying Selectivity Filter Gating in the MthK Potassium Channel (2023) (1)
- Substrate Transport and Specificity in a Phospholipid Flippase (2020) (1)
- Special issue: Multicomponent lipid membranes—how molecular organisation leads to function (2021) (1)
- Molecular Determinants in K+ Channel hERG Inactivation Gating (2012) (1)
- Lipid-protein interactions modulate the conformational equilibrium of a potassium channel (2020) (0)
- Crystal structure of the UBA domain of Dsk2 in complex with Ubiquitin (2014) (0)
- Figures and figure supplements Comment on ’ Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size ’ Vytautas Gapsys and (2019) (0)
- permeability measurement A plate reader-based method for cell water (2012) (0)
- Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors (2020) (0)
- permeability measurement A plate reader-based method for cell water (2012) (0)
- The processivity mechanism of sugar degradation by hyaluronate lyase: Free and enforced molecular dynamics simulations. (2007) (0)
- Computational Thrombin Inhibitor Optimization (2014) (0)
- Supporting Information : Optimal superpositioning of flexible molecule ensembles (2012) (0)
- Global and Local Conformational Heterogeniety Governs the Pre-Nucleation Phase in Amyloidogenic Self-Assembly (2016) (0)
- Force Field Error Diagnosis and Structure-Driven Correction for the ATP-Magnesium Complex (2020) (0)
- Gating transitions in the MthK potassium channel. (2023) (0)
- S 1 Evaluation and validation : a consensus force field approach (2011) (0)
- Identification of Gating Sensitive Residues in TREK-2 (2021) (0)
- Gating Charge Calculations: Probing Voltage-Sensing Proteins through Computational Electrophysiology (2016) (0)
- Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles. (2023) (0)
- Supporting information for : Quantifying Asymmetry of Multimeric Proteins (2018) (0)
- Linear-Scaling Soft Core Scheme for Alchemical Free Energy Calculations (2011) (0)
- Temperature dependence of protein-water interactions in a gated yeast aquaporin (2017) (0)
- Collective Dynamics Underlying Allosteric Transitions (2010) (0)
- Lipid Protein Interactions and Dynamical Properties of VDAC 1 channel (2011) (0)
- ATP as a fuel molecule: Evolutionary selection of magnesium-ATP interaction mode facilitates lossless chemomechanical coupling for ATPases. (2018) (0)
- Computational Electrophysiology on Vdac-1 reveals Mechanism of Anion Flux (2011) (0)
- Crystal Structure of Streptococcus agalactiae Hyaluronate Lyase Complexed with Hexasaccharide Unit of Hyaluronan (2002) (0)
- Testing the Applicability of Nernst-Planck Theory in Ion Channels (2011) (0)
- Partial least squares functional mode analysis : application to membrane proteins Aqy 1 and CLC-ec 1 (2012) (0)
- Magnesium Coordination of ATP - Force Field Evaluation and Structure-Driven Correction (2021) (0)
- Direct contacts of K+ ions in the selectivity filter enable the high conductance of K+ channels. (2015) (0)
- EROS3 RDC and NOE Derived Ubiquitin Ensemble (2020) (0)
- Reviewers Acknowledgement (2001) (0)
- Conformational Transitions Upon Ligand Binding: Holo Structure Prediction from Apo Conformations (2010) (0)
- Conformational Dynamics and Functional Asymmetry of ABCE1, a Ribosome Recycling Protein (2015) (0)
- Structure Based Virtual Inhibitor Screening of Membrane Channel Proteins (2011) (0)
- Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IXβ Reductase B as a Novel Thrombocytopenia Therapeutic Target. (2021) (0)
- The interplay between cholesterol and aquaporin-0 (2022) (0)
- Ab initio MD for K+ channel parameter optimization. (2023) (0)
- Central cavity dehydration as a gating mechanism of potassium channels (2023) (0)
- Simulating Streaming Potentials in Potassium Channels (2020) (0)
- Enhancing NMR derived ensembles with kinetics on multiple timescales (2019) (0)
- Author Correction: Temperature dependence of protein-water interactions in a gated yeast aquaporin (2017) (0)
- Mechanosensetivity and Symmetry in K2P Channels (2016) (0)
- Computer simulations of processive enzymes - A molecular dynamics study (2005) (0)
- Incorporating hierarchical kinetics into determination of protein structure. (2018) (0)
- Channel crystal structure and antimicrobial mechanism of dermcidin from human skin. (2013) (0)
- Gating of aquaporin 4-phosphorylation versus protonation. (2015) (0)
- Chapter 12 Protein Dynamics : From Structure to Function (2008) (0)
- Effcient Dynamic Proton Transfer in Classical Molecular Dynamics : Instantaneous Charge Exchange (2011) (0)
- A single NaK channel conformation is not enough for non-selective ion conduction (2018) (0)
- Faculty Opinions recommendation of Structural and thermodynamic consequences of burial of an artificial ion pair in the hydrophobic interior of a protein. (2014) (0)
- GROma r s: A GROMACS-Based Toolset to Analyze Density Maps Derived from Molecular Dynamics Simulations (2018) (0)
- Non-Equilibrium Free Energy Calculations for Ligand Optimization (2012) (0)
- Conductance Mechanism of Mutant K+ Channels (2021) (0)
- Ion Permeation in Potassium Channels Involves Direct Coulomb Knock-On between Ions (2015) (0)
- Cover Picture: Identification of Selective Inhibitors of the Potassium Channel Kv1.1–1.2(3) by High-Throughput Virtual Screening and Automated Patch Clamp (ChemMedChem 10/2012) (2012) (0)
- Conformational Flexibility of the hERG K+ Channel Pore Domain (2010) (0)
- Controlling Protein Binding Specificity by a Conformational Shift (2014) (0)
- Xen crystallography - choose your radiation (2015) (0)
- Improved validation of IDP ensembles by one-bond Cα–Hα scalar couplings (2015) (0)
- H 95 Is a pH-Dependent Ga te in Aquaporin 4 Highlights (0)
- Selectivity filter mutations shift ion permeation mechanism in potassium channels (2023) (0)
- Automated relative binding free energy calculations from SMILES to ΔΔG (2023) (0)
- A molecular mechanism for transthyretin amyloidogenesis (2019) (0)
- Anion Permeation through Excitatory Amino Acid Transporters (2014) (0)
- Platform : Molecular Dynamics I 865 - (2017) (0)
- The Spontaneous Aggregation of Steric Zipper Peptides Studied by Molecular Dynamics Simulations (2010) (0)
- Repositioning Food and Drug Administration-Approved Drugs for Inhibiting Biliverdin IX Reductase B as a Novel Thrombocytopenia Therapeutic Target (2022) (0)
- Lipid-Protein Forces Predict Conformational Transition in a Mechanosensitive Channel (2021) (0)
- Computational biotechnology: Design of selective ubiquitin. (2013) (0)
- Structural order of DMPC bilayer membranes. (2007) (0)
- Allostery through Protein Motion at Different Length and Time Scales (2016) (0)
- The Gating Mechanism of Yeast Aquaporin Studied by Molecular Dynamics Simulations (2010) (0)
- Building biomolecular modelling communities through BioExcel Interest Groups (2017) (0)
- Molecular Simulations of Ion Permeation in Potassium Channels (2017) (0)
- Author response: On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size (2020) (0)
- Thermodynamic Coupling - Free Energy Calculations of Correlated Amino Acid Mutations (2019) (0)
- Augmentation of Single Channel Water Permeability by Modification of Membrane Anchoring (2010) (0)
- A Unified Framework for Alchemical Mutations in Proteins, DNA and Ligands (2018) (0)
- Molecular dynamics simulations reveal the importance of amyloid-beta oligomer β-sheet edge conformations in membrane permeabilization (2023) (0)
- Research Letter A re¢ned structure of human aquaporin-1 (2001) (0)
- Faculty Opinions recommendation of Complete protein-protein association kinetics in atomic detail revealed by molecular dynamics simulations and Markov modelling. (2017) (0)
- Asymmetric ATP Hydrolysis Kinetics of ABCE1 Explained with a Markov State Model (2020) (0)
- In silico assessment of the conduction mechanism of the Ryanodine Receptor 1 reveals previously unknown exit pathways (2018) (0)
- Temperature enhanced essential dynamics replica EXchange (TEE-REX) - an efficient method for biomolecular simulations. (2007) (0)
- Streptococcus pneumoniae Hyaluronate Lyase in Complex with Tetrasaccharide Hyaluronan Substrate (2002) (0)
- Structural ensembles of intrinsically disordered proteins using all-atom molecular simulation. (2017) (0)
- Molecular dynamics of potassium channel permeation, selectivity, and gating. (2019) (0)
- Membrane-Dependent Activity of the Dermcidin Channel (2014) (0)
- Molecular Recognition through Concerted Ubiquitin Backbone and Side Chain Motion Determined from NMR and MD Simulations. (2013) (0)
- Microsecond motion modulates ubiquitin binding through an allosteric backbone/side chain network. (2015) (0)
- The 4.5 AStructure of Human AQP2 (2005) (0)
- Exploring the Mechanism and Functional (A)Symmetry of ATP Binding Cassette Domains (2012) (0)
- His 95 Acts as a pH Gate in Aquaporin-4 (2015) (0)
This paper list is powered by the following services:
