Ronald M. Levy
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American biochemist
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Ronald M. Levybiology Degrees
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Biochemistry
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Biology
Ronald M. Levy's Degrees
- PhD Biochemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Ronald M. Levy Influential?
(Suggest an Edit or Addition)Ronald M. Levy's Published Works
Published Works
- Integrated Modeling Program, Applied Chemical Theory (IMPACT) (2005) (1093)
- AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high‐resolution modeling (2004) (299)
- Structural Organization of Bacterial RNA Polymerase Holoenzyme and the RNA Polymerase-Promoter Open Complex (2002) (294)
- Enthalpy−Entropy and Cavity Decomposition of Alkane Hydration Free Energies: Numerical Results and Implications for Theories of Hydrophobic Solvation (2000) (250)
- Simplified amino acid alphabets for protein fold recognition and implications for folding. (2000) (235)
- On the nonpolar hydration free energy of proteins: surface area and continuum solvent models for the solute-solvent interaction energy. (2003) (235)
- Evaluation of the configurational entropy for proteins: application to molecular dynamics simulations of an α-helix (1984) (213)
- Computer simulations with explicit solvent: recent progress in the thermodynamic decomposition of free energies and in modeling electrostatic effects. (1998) (208)
- Quasi‐harmonic method for studying very low frequency modes in proteins (1984) (208)
- The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators (2002) (198)
- Antibacterial peptide microcin J25 inhibits transcription by binding within and obstructing the RNA polymerase secondary channel. (2004) (195)
- Computer simulations of the dielectric properties of water: Studies of the simple point charge and transferrable intermolecular potential models (1989) (170)
- An Anisotropic Polarizable Water Model: Incorporation of All-Atom Polarizabilities into Molecular Mechanics Force Fields (1994) (167)
- Temperature weighted histogram analysis method, replica exchange, and transition paths. (2005) (158)
- Effect of anisotropy and anharmonicity on protein crystallographic refinement. An evaluation by molecular dynamics. (1986) (156)
- Structural reorganization of alpha-synuclein at low pH observed by NMR and REMD simulations. (2009) (156)
- Gaussian fluctuation formula for electrostatic free‐energy changes in solution (1991) (138)
- On finite‐size effects in computer simulations using the Ewald potential (1995) (137)
- The Binding Energy Distribution Analysis Method (BEDAM) for the Estimation of Protein-Ligand Binding Affinities. (2010) (130)
- Molecular dynamics simulation of solvated protein at high pressure. (1992) (128)
- Theory of binless multi-state free energy estimation with applications to protein-ligand binding. (2012) (125)
- Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors (2014) (125)
- Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets (2007) (123)
- HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site. (2006) (123)
- Protein folding pathways from replica exchange simulations and a kinetic network model. (2005) (122)
- Distinguishing native conformations of proteins from decoys with an effective free energy estimator based on the OPLS all‐atom force field and the surface generalized born solvent model (2002) (119)
- A large data set comparison of protein structures determined by crystallography and NMR: Statistical test for structural differences and the effect of crystal packing (2007) (117)
- New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model (2001) (117)
- Direct Determination of Kinetic Rates from Single-Molecule Photon Arrival Trajectories Using Hidden Markov Models. (2003) (117)
- Diffusive langevin dynamics of model alkanes (1979) (111)
- Motional averaging of proton nuclear Overhauser effects in proteins. Predictions from a molecular dynamics simulation of lysozyme (1984) (108)
- Solvent models for protein–ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations (2001) (107)
- Entropy−Enthalpy Compensation in Solvation and Ligand Binding Revisited (1998) (107)
- The AGBNP2 Implicit Solvation Model. (2009) (106)
- Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators (1997) (104)
- Recent theoretical and computational advances for modeling protein-ligand binding affinities. (2011) (103)
- alpha-Helix dipole model and electrostatic stabilization of 4-alpha-helical proteins. (1982) (102)
- Free energy surfaces of β‐hairpin and α‐helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model (2004) (100)
- Helix–coil transitions in a simple polypeptide model (1980) (97)
- Solvent effects on optical absorption spectra: the 1A1 .fwdarw. 1A2 transition of formaldehyde in water (1989) (96)
- Inference of signaling and gene regulatory networks by steady-state perturbation experiments: structure and accuracy. (2005) (94)
- Protein dynamics and NMR relaxation: comparison of simulations with experiment (1982) (91)
- Simulating replica exchange simulations of protein folding with a kinetic network model (2007) (89)
- Advances in all atom sampling methods for modeling protein-ligand binding affinities. (2011) (89)
- NMR relaxation parameters in molecules with internal motion: exact Langevin trajectory results compared with simplified relaxation models (1981) (89)
- Molecular dynamics of an alpha-helical polypeptide: Temperature dependence and deviation from harmonic behavior. (1982) (89)
- Vibrational approach to the dynamics of an α‐helix (1979) (84)
- Thermodynamics of the Hydration Shell. 1. Excess Energy of a Hydrophobic Solute (1994) (83)
- Thermodynamics of the Hydration Shell. 2. Excess Volume and Compressibility of a Hydrophobic Solute (1996) (81)
- Protein hydration and unfolding--insights from experimental partial specific volumes and unfolded protein models. (1998) (80)
- Molecular dynamics simulation of time-resolved fluorescence and nonequilibrium solvation of formaldehyde in water (1990) (79)
- On Finite-Size Corrections to the Free Energy of Ionic Hydration (1997) (78)
- Long-time conformational transitions of alanine dipeptide in aqueous solution: Continuous and discrete-state kinetic models (2004) (75)
- Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water (1990) (75)
- Intrinsic pKas of ionizable residues in proteins: An explicit solvent calculation for lysozyme (1994) (74)
- Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions (1991) (74)
- Vibrational relaxation and Bloch–Redfield theory (1992) (72)
- Protein backbone structure determination using only residual dipolar couplings from one ordering medium (2001) (72)
- A Model for Studying Drying at Hydrophobic Interfaces: Structural and Thermodynamic Properties† (2001) (71)
- SOLVATION FREE ENERGIES OF SMALL AMIDES AND AMINES FROM MOLECULAR DYNAMICS/FREE ENERGY PERTURBATION SIMULATIONS USING PAIRWISE ADDITIVE AND MANY-BODY POLARIZABLE POTENTIALS (1995) (71)
- Conformational equilibria and free energy profiles for the allosteric transition of the ribose-binding protein. (2005) (68)
- Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process. (2013) (67)
- Prediction of Protein Loop Conformations using the AGBNP Implicit Solvent Model and Torsion Angle Sampling. (2008) (64)
- Have we seen all structures corresponding to short protein fragments in the Protein Data Bank? An update. (2003) (64)
- Monte Carlo Study of the Effect of Pressure on Hydrophobic Association (1997) (58)
- Potts Hamiltonian models of protein co-variation, free energy landscapes, and evolutionary fitness. (2017) (57)
- Molecular dynamics of myoglobin at 298 degrees K. Results from a 300-ps computer simulation. (1985) (57)
- Determining local conformational variations in DNA. Nuclear magnetic resonance structures of the DNA duplexes d(CGCCTAATCG) and d(CGTCACGCGC) generated using back-calculation of the nuclear Overhauser effect spectra, a distance geometry algorithm and constrained molecular dynamics. (1990) (57)
- Dielectric and thermodynamic response of a generalized reaction field model for liquid state simulations (1993) (56)
- Iterative sequence/secondary structure search for protein homologs: comparison with amino acid sequence alignments and application to fold recognition in genome databases (2000) (55)
- Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations. (2012) (55)
- Quasi-harmonic method for calculating vibrational spectra from classical simulations on multi-dimensional anharmonic potential surfaces (1984) (53)
- Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease (2014) (53)
- Viewing the born model for ion hydration through a microscope (1988) (52)
- Insights into the dynamics of HIV-1 protease: a kinetic network model constructed from atomistic simulations. (2011) (52)
- Conformational equilibrium of cytochrome P450 BM-3 complexed with N-palmitoylglycine: a replica exchange molecular dynamics study. (2006) (51)
- Ca2+ dependence of tension and ADP production in segments of chemically skinned muscle fibers. (1976) (50)
- Increase of carbon-13 NMR relaxation times in proteins due to picosecond motional averaging (1981) (50)
- Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge (2014) (50)
- How kinetics within the unfolded state affects protein folding: an analysis based on markov state models and an ultra-long MD trajectory. (2013) (50)
- Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM) (2012) (49)
- Estimation of dynamic parameters from NMR relaxation data using the Lipari-Szabo model-free approach and Bayesian statistical methods. (1999) (47)
- Structural propensities of kinase family proteins from a Potts model of residue co‐variation (2016) (47)
- Thermodynamic Decomposition of Hydration Free Energies by Computer Simulation: Application to Amines, Oxides, and Sulfides (1997) (46)
- Inference of Epistatic Effects Leading to Entrenchment and Drug Resistance in HIV-1 Protease (2016) (46)
- Kinetic network study of the diversity and temperature dependence of Trp-Cage folding pathways: combining transition path theory with stochastic simulations. (2011) (45)
- An optimized harmonic reference system for the evaluation of discretized path integrals (1984) (45)
- Solution structures of proteins from NMR data and modeling: alternative folds for neutrophil peptide 5. (1989) (44)
- In silico vaccine design based on molecular simulations of rhinovirus chimeras presenting HIV-1 gp41 epitopes. (2009) (44)
- Asynchronous replica exchange for molecular simulations (2008) (43)
- Field strength dependence of dielectric saturation in liquid water (1990) (42)
- Crankshaft motions of the polypeptide backbone in molecular dynamics simulations of human type-α transforming growth factor (1995) (42)
- Distance-restrained docking of rifampicin and rifamycin SV to RNA polymerase using systematic FRET measurements: developing benchmarks of model quality and reliability. (2005) (40)
- Free energy surfaces of beta-hairpin and alpha-helical peptides generated by replica exchange molecular dynamics with the AGBNP implicit solvent model. (2004) (39)
- Global folding of proteins using a limited number of distance constraints. (1993) (39)
- The mechanism of H171T resistance reveals the importance of Nδ-protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integrase (2014) (38)
- Linear Interaction Energy (LIE) Models for Ligand Binding in Implicit Solvent: Theory and Application to the Binding of NNRTIs to HIV-1 Reverse Transcriptase. (2007) (38)
- Initial fluorescence depolarization of tyrosines in proteins (1982) (38)
- On the local and nonlocal components of solvation thermodynamics and their relation to solvation shell models (1998) (36)
- Motions of an α‐helical polypeptide: Comparison of molecular and harmonic dynamics (1990) (36)
- PrimeX and the Schrödinger computational chemistry suite of programs (2012) (36)
- Propagation of experimental uncertainties using the Lipari-Szabo model-free analysis of protein dynamics (1998) (36)
- Pairwise and higher-order correlations among drug-resistance mutations in HIV-1 subtype B protease (2009) (35)
- Identification of Alternative Binding Sites for Inhibitors of HIV-1 Ribonuclease H Through Comparative Analysis of Virtual Enrichment Studies (2011) (35)
- Deep Sequencing of Protease Inhibitor Resistant HIV Patient Isolates Reveals Patterns of Correlated Mutations in Gag and Protease (2015) (34)
- Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit. (2016) (34)
- Conformational landscape of the human immunodeficiency virus type 1 reverse transcriptase non-nucleoside inhibitor binding pocket: lessons for inhibitor design from a cluster analysis of many crystal structures. (2009) (34)
- Simple continuous and discrete models for simulating replica exchange simulations of protein folding. (2008) (34)
- Correlated Electrostatic Mutations Provide a Reservoir of Stability in HIV Protease (2012) (32)
- Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets. (2007) (32)
- Corrections to the quasiharmonic approximation for evaluating molecular entropies (1986) (32)
- Asynchronous replica exchange software for grid and heterogeneous computing (2015) (32)
- HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors (2019) (31)
- Allosteric HIV‐1 integrase inhibitors promote aberrant protein multimerization by directly mediating inter‐subunit interactions: Structural and thermodynamic modeling studies (2016) (31)
- Determination of Protein Structures in Solution Using Nmr Data and Impact (1988) (30)
- Investigation of the Polymeric Properties of α-Synuclein and Comparison with NMR Experiments: A Replica Exchange Molecular Dynamics Study. (2012) (30)
- Complete protein structure determination using backbone residual dipolar couplings and sidechain rotamer prediction (2004) (30)
- Structural Reorganization of α-Synuclein at Low pH Observed by NMR and REMD Simulations (2009) (29)
- Protein structural motif recognition via NMR residual dipolar couplings. (2001) (28)
- A Stochastic Solution to the Unbinned WHAM Equations. (2015) (27)
- NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulations. (2013) (27)
- Ionic association in methanol and related solvents: an extended RISM analysis (1987) (26)
- The linear interaction energy method for the prediction of protein stability changes upon mutation (2012) (26)
- Simple models for solvation effects on electronic transition energies: Formaldehyde and water (1989) (26)
- Recovering kinetics from a simplified protein folding model using replica exchange simulations: a kinetic network and effective stochastic dynamics. (2009) (25)
- Molecular dynamics of an a-helical polypeptide: Temperature dependence and deviation from harmonic behavior (protein dynamics/temperature factor/quantum corrections/fluctuations/normal modes) (1982) (24)
- Temperature-dependent molecular dynamics and restrained X-ray refinement simulations of a Z-DNA hexamer. (1986) (24)
- A molecular dynamics study of pressure effects on solvation and optical spectra : the ground and excited states of formaldehyde in water (1991) (24)
- Comparing alchemical and physical pathway methods for computing the absolute binding free energy of charged ligands. (2018) (23)
- Dipolar NMR relaxation of nonprotonated aromatic carbons in proteins. Structural and dynamical effects. (1982) (23)
- Salt-induced conformational changes in DNA: analysis using the polymer RISM theory (1989) (23)
- Distinguishing among structural ensembles of the GB1 peptide: REMD simulations and NMR experiments. (2007) (22)
- Variable quadratic propagator for quantum Monte Carlo simulations (1988) (22)
- Prediction of pKa Shifts without Truncation of Electrostatic Interactions: An Explicit Solvent Calculation for Succinic Acid (1996) (22)
- The Role of Interfacial Water in Protein-Ligand Binding: Insights from the Indirect Solvent Mediated Potential of Mean Force. (2018) (21)
- a-Helix dipole model and electrostatic stabilization of 4-a-helical proteins (21)
- How long does it take to equilibrate the unfolded state of a protein? (2013) (21)
- A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain* (2016) (20)
- Molecular Dynamics of the Proline Switch and Its Role in Crk Signaling (2014) (20)
- BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge (2015) (20)
- Conformational dynamics of substrate in the active site of cytochrome P450 BM-3/NPG complex: insights from NMR order parameters. (2007) (20)
- Dielectric response of solvent surrounding an ion pair: Ewald potential versus spherical truncation (1996) (20)
- Parameterization of an effective potential for protein–ligand binding from host–guest affinity data (2016) (19)
- A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge (2016) (19)
- Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation. (2016) (19)
- The transition between active and inactive conformations of Abl kinase studied by rock climbing and Milestoning. (2019) (19)
- Conformational populations of ligand‐sized molecules by replica exchange molecular dynamics and temperature reweighting (2009) (19)
- Molecular dynamics study of non-nucleoside reverse transcriptase inhibitor 4-[[4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile (TMC278/rilpivirine) aggregates: correlation between amphiphilic properties of the drug and oral bioavailability. (2009) (19)
- Protein sequential resonance assignments by combinatorial enumeration using 13Cα chemical shifts and their (i, i−1) sequential connectivities (2002) (18)
- Correlated helix–coil transitions in polypeptides (1981) (18)
- Large‐scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis (2015) (18)
- Epistasis and entrenchment of drug resistance in HIV-1 subtype B (2019) (18)
- Coevolutionary Landscape of Kinase Family Proteins: Sequence Probabilities and Functional Motifs. (2018) (18)
- Molecular mechanics and electrostatic effects. (1994) (18)
- The generative capacity of probabilistic protein sequence models (2020) (17)
- Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015 (2016) (17)
- Chloride Ion Hydration and Diffusion in Supercritical Water Using a Polarizable Water Model (2002) (17)
- A new RISM integral equation for solvated polymers (1987) (17)
- Three-dimensional structure of echistatin and dynamics of the active site (1994) (17)
- Chimeric Rhinoviruses Displaying MPER Epitopes Elicit Anti-HIV Neutralizing Responses (2013) (15)
- Impact of the Precision in NMR Relaxation Measurements on the Interpretation of Protein Dynamics (1997) (15)
- Influence of multiple-sequence-alignment depth on Potts statistical models of protein covariation. (2018) (14)
- A Bayesian statistical method for the detection and quantification of rotational diffusion anisotropy from NMR relaxation data. (2000) (14)
- Combined effect of restricted rotational diffusion plus jumps on nuclear magnetic resonance and fluorescence probes of aromatic ring motions in proteins. (1983) (13)
- Salsa: Scalable Asynchronous Replica Exchange for Parallel Molecular Dynamics Applications (2006) (13)
- Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points (2017) (13)
- Molecular electrostatic potentials and partial atomic charges from correlated wave functions: Applications to the electronic ground and excited states of 3‐methylindole (1992) (13)
- Stabilization of α-helical secondary structure during high-temperature molecular-dynamics simulations of α-lactalbumin (1991) (13)
- Estimation of interatomic distances in proteins from NOE spectra at longer mixing times using an empirical two-spin equation (1993) (13)
- Solvent effects on the adiabatic free energy difference between the ground and excited states of methylindole in water (1991) (13)
- Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water (2000) (12)
- Mi3-GPU: MCMC-based inverse Ising inference on GPUs for protein covariation analysis (2020) (12)
- Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling. (2008) (12)
- The UWHAM and SWHAM Software Package (2019) (12)
- Absolute Protein Binding Free Energy Simulations for Ligands with Multiple Poses, a Thermodynamic Path That Avoids Exhaustive Enumeration of the Poses (2020) (11)
- Molecular mechanics parameters for electronically excited states: The (n, π*) singlet state of formaldehyde (1990) (11)
- Antigenic characteristics of rhinovirus chimeras designed in silico for enhanced presentation of HIV-1 gp41 epitopes [corrected]. (2010) (11)
- Solvent effects on the torsional dynamics of a twisted intramolecular charge transfer (TICT) molecule: bianthryl in acetonitrile (1993) (11)
- Computer Simulations of Macromolecular Dynamics: Models for Vibrational Spectroscopy and X‐Ray Refinement a (1986) (10)
- The mechanism of H 171 T resistance reveals the importance of N δ-protonated His 171 for the binding of allosteric inhibitor BID to HIV-1 integrase (2014) (10)
- Relationship between Solvation Thermodynamics from IST and DFT Perspectives. (2017) (10)
- Spatially-Decomposed Free Energy of Solvation Based on the Endpoint Density-Functional Method. (2019) (10)
- Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation. (2016) (10)
- Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association. (2020) (9)
- Connecting free energy surfaces in implicit and explicit solvent: an efficient method to compute conformational and solvation free energies. (2015) (9)
- Molecular dynamics studies of NMR relaxation in proteins. (1980) (9)
- Correlation between 13Cα chemical shifts and helix content of peptide ensembles (2008) (9)
- THE EFFECT OF ADDED ELECTROLYTE ON HYDROGEN-BONDING EQUILIBRIUM IN DILUTE SOLUTIONS OF t-BUTYL ALCOHOL IN CARBON TETRACHLORIDE (1962) (9)
- Analysis of side‐chain conformational distributions in neutrophil peptide‐5 nmr structures (1990) (9)
- First Passage Times, Lifetimes, and Relaxation Times of Unfolded Proteins. (2015) (9)
- Large‐Scale Asynchronous and Distributed Multidimensional Replica Exchange Molecular Simulations and Efficiency Analysis (2016) (9)
- Molecular Dynamics Free Energy Simulations Reveal the Mechanism for the Antiviral Resistance of the M66I HIV-1 Capsid Mutation (2021) (8)
- A framework for flexible and scalable replica-exchange on production distributed CI (2013) (8)
- The Excess Chemical Potential of Water at the Interface with a Protein from End Point Simulations. (2018) (8)
- Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from Equilibrium. (2017) (8)
- A relaxation-matrix analysis of distance-constraint ranges for NOEs in proteins at long mixing times. (1995) (8)
- Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials (2018) (7)
- Solvent Effects on Optical Absorption Spectra: The 1A1 → 1A2 Transition of Formaldehyde in Water. (1989) (7)
- Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates. (2018) (7)
- Implementation of a macromolecular mechanics program on a cyber 205 supercomputer (1986) (7)
- Visualization of energetics and conformations from molecular computer simulations (1986) (6)
- Normal mode paths for hydrogen exchange in the peptide ferrichrome. (1983) (6)
- Erratum: “Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators” [J. Chem. Phys. 106, 9835 (1997)] (1997) (6)
- Simulating the effect of the two-spin approximation on the generation of protein structures from NOE data (1992) (6)
- Correction: Chimeric Rhinoviruses Displaying MPER Epitopes Elicit Anti-HIV Neutralizing Responses (2013) (6)
- Trajectory Studies of NMR Relaxation in Flexible Molecules (1983) (6)
- Implicit solvent models for protein-ligand binding: Insights based on explicit solvent simulations (1999) (6)
- Evaluating polarizable potentials on distributed memory parallel computers: Program development and applications (1995) (5)
- Computational design of small molecular modulators of protein–protein interactions with a novel thermodynamic cycle: Allosteric inhibitors of HIV‐1 integrase (2020) (5)
- Computer simulations of protein dynamics: theory and experiment (1986) (4)
- Induction of contractile activity by rigor complexes in myofibrils. (1977) (4)
- Detecting Native Protein Folds among Large Decoy Sets with the OPLS All‐Atom Potential and the Surface Generalized Born Solvent Model (2002) (4)
- Tertiary contacts in alpha-lactalbumin at pH 7 and pH 2: a molecular dynamics study. (1998) (3)
- Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network (2019) (3)
- Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid (2022) (3)
- Antigenic Characteristics of Rhinovirus Chimeras Designed in silico for En 5 hanced Presentation of HIV-1 gp 41 Epitopes (2010) (3)
- Ligand Binding Thermodynamic Cycles: Hysteresis, LWHAM, and the Overlapping States Matrix. (2019) (2)
- Exploring the Free Energy Landscape and Thermodynamics of Protein-Protein Association: HIV-1 Integrase Multimerization Induced by an Allosteric Inhibitor (2020) (2)
- Ligand Binding Thermodynamic Cycles: Hysteresis, the Locally Weighted Histogram Analysis Method, and the Overlapping States Matrix (2019) (2)
- Protein Folding and Binding: Effective Potentials, Replica Exchange Simulations, and Network Models (2009) (2)
- Simulation of photophysical processes of indoles in solution (1992) (2)
- Using Macromolecular Dynamics Simulations to Interpret Experiments (1986) (2)
- Unique Features of Different Classes of G-Protein-Coupled Receptors Revealed from Sequence Coevolutionary and Structural Analysis (2021) (2)
- Biomolecular processes: dynamics of proteins and nucleic acids. (1988) (2)
- The role of epistasis in determining the fitness landscape of HIV proteins (2021) (1)
- Insights into the energy landscapes of chromosome organization proteins from coevolutionary sequence variation and structural modeling (2020) (1)
- Cavity Particle in Aqueous Solution with a Hydrophobic Solute: Structure, Energetics, and Functionals. (2020) (1)
- X-ray structure for an RNase H inhibitor bound to HIV-1 reverse transcriptase (2005) (1)
- Solvation Thermodynamics from the Perspective of Endpoints DFT. (2020) (1)
- Author response: Epistasis and entrenchment of drug resistance in HIV-1 subtype B (2019) (1)
- Protein Loop Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates. (2021) (1)
- Molecular Dynamics Simulation of Solvated Protein at High Pressuret (2001) (0)
- Motions of an Molecular and a-Helical Polypeptide : Harmonic Dynamics Comparison of (2009) (0)
- Crystal structure of HIV-1 reverse transcriptase (RT) in complex with DHBNH, an RNASE H inhibitor (2006) (0)
- Protein Kinase Free Energy Landscapes: The Role of the Activation Loop (2019) (0)
- Recollection (2016) (0)
- The mechanism of H171T resistance reveals the importance of Nδ-protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integrase (2014) (0)
- Coevolutionary Landscapes of Kinase Family Proteins (2019) (0)
- The Rutgers Computational Grid: A Distributed Linux PC Cluster (2003) (0)
- The generative capacity of probabilistic protein sequence models (2021) (0)
- CRYSTALLOGRAPHY OF BIOLOGICAL MACROMOLECULES C246 (2005) (0)
- Crystal structure of the Actinomadura R39 DD-peptidase (PBP4) (2005) (0)
- HIV-1 Integrase Tetramers are the Antiviral Target of Pyridine-based Allosteric Integrase 1 Inhibitors 2 3 (0)
- Trajectory Studies of in Flexible Molecules NMR Relaxation (2009) (0)
- Shallow Free Energy Landscapes Remodelled by Ligand Binding (2007) (0)
- Fold Recognition using the OPLS All-Atom Potential and the Surface Generalized Born Solvent Model (2002) (0)
- Temporal Evolution of the HIV Viral Population under Drug Selection Pressure (2022) (0)
- 17 M ar 2 00 9 The AGBNP 2 Implicit Solvation Model (2009) (0)
- Erratum to “Antigenic Characteristics of Rhinovirus Chimeras Designed in silico for Enhanced Presentation of HIV-1 gp41 Epitopes” [J. Mol. Biol. 397 (2010) 752–766] (2010) (0)
- Contingency and Entrenchment of Drug-Resistance Mutations in HIV Viral Proteins. (2022) (0)
- Biophysical Chemistry Molecular mechanics and electrostatic effects (2009) (0)
- DIFFUSIVE DYNAMICS OF ALKANE CHAINS (2009) (0)
- Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge (2016) (0)
- Mechanisms of HIV-1 Integrase Resistance to Dolutegravir and Potent Inhibition of Drug Resistant Variants (2023) (0)
- MOLECULAR DYNAMICS OF MYOGLOBIN AT 2980K Results from a 300-ps Computer Simulation (2005) (0)
- Exploring the Kinetics and Folding Pathways of Trp-cage using a Kinetic Network Model (2010) (0)
- Using Computer Simulations To Probe the Structure and Dynamics of Biopolymers (1987) (0)
- The Rutgers Computational Grid Based on Linux PC Cluster (2001) (0)
- EvaluaLing Polarizable Potentials on Distributed Memory Parallel Computers : Program Development and Applications (2009) (0)
- A 61 , C 249 X-ray Structure for an RNase H Inhibitor Bound to HIV-1 Reverse Transcriptase (2005) (0)
- Evolutionary divergence in the conformational landscapes of tyrosine vs serine/threonine kinases (2022) (0)
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