Wilfred F. Van Gunsteren
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Wilfred F. Van Gunsterenphysics Degrees
Physics
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#9746
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Biophysics
#332
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#344
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Chemistry Physics
Wilfred F. Van Gunsteren's Degrees
- PhD Chemistry University of Groningen
Why Is Wilfred F. Van Gunsteren Influential?
(Suggest an Edit or Addition)Wilfred F. Van Gunsteren'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
- A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6 (2004) (3193)
- The GROMOS biomolecular simulation program package (1999) (1342)
- A generalized reaction field method for molecular dynamics simulations (1995) (1209)
- The GROMOS96 Manual and User Guide (1996) (1109)
- Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations (1994) (862)
- An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase (2001) (787)
- A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations (2001) (763)
- The GROMOS software for biomolecular simulation: GROMOS05 (2005) (576)
- Validation of the 53A6 GROMOS force field (2005) (436)
- Parametrization of aliphatic CHn united atoms of GROMOS96 force field (1998) (349)
- Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications (1989) (338)
- Basic ingredients of free energy calculations: A review (2009) (324)
- Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations (2001) (315)
- A new force field for simulating phosphatidylcholine bilayers (2010) (309)
- Computer Simulation of Biomolecular Systems (1997) (304)
- Effect of constraints on the dynamics of macromolecules (1982) (253)
- Accounting for polarization in molecular simulation (2005) (203)
- Derivation of an improved simple point charge model for liquid water: SPC/A and SPC/L (2002) (192)
- Consistent dielectric properties of the simple point charge and extended simple point charge water models at 277 and 300 K (1994) (190)
- Computer simulation of a polymer electrolyte: Lithium iodide in amorphous poly(ethylene oxide) (1995) (184)
- An improved OPLS–AA force field for carbohydrates (2002) (184)
- Development of a simple, self-consistent polarizable model for liquid water (2003) (181)
- A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems (1994) (172)
- Validation of molecular dynamics simulation (1998) (171)
- Molecular dynamics simulation of the transport of small molecules across a polymer membrane (1992) (158)
- Dynamics of small molecules in bulk polymers (1994) (157)
- CONVERGENCE PROPERTIES OF FREE ENERGY CALCULATIONS : ALPHA -CYCLODEXTRIN COMPLEXES AS A CASE STUDY (1994) (155)
- A Force Field for Liquid Dimethyl Sulfoxide and Physical Properties of Liquid Dimethyl Sulfoxide Calculated Using Molecular Dynamics Simulation (1995) (153)
- Absolute entropies from molecular dynamics simulation trajectories (2000) (152)
- Force field parametrization by weak coupling. Re-engineering SPC water (1995) (151)
- Estimating the Relative Free Energy of Different Molecular States with Respect to a Single Reference State (1996) (149)
- On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review (2008) (147)
- Lattice‐sum methods for calculating electrostatic interactions in molecular simulations (1995) (142)
- The viscosity of SPC and SPC/E water at 277 and 300 K (1993) (133)
- A molecular dynamics simulation study of chloroform (1994) (129)
- GROMOS Force Field (2002) (125)
- The effect of force-field parameters on properties of liquids: Parametrization of a simple three-site model for methanol (2000) (118)
- Computational evidence for anomalous diffusion of small molecules in amorphous polymers (1992) (110)
- New functionalities in the GROMOS biomolecular simulation software (2012) (105)
- Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water (1998) (103)
- Computation of free energy (2002) (99)
- Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models (2006) (94)
- An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures (2004) (88)
- Gas sorption and transport in polyisobutylene: Equilibrium and nonequilibrium molecular dynamics simulations (1993) (86)
- Calculation of Relative Free-Energy Via Indirect Pathways (1991) (74)
- On the relative merits of flexible versus rigid models for use in computer simulations of molecular liquids (1996) (73)
- Solvation of poly(vinyl alcohol) in water, ethanol and an equimolar water-ethanol mixture: structure and dynamics studied by molecular dynamics simulation (1997) (72)
- Testing the method of crystallographic refinement using molecular dynamics (1989) (69)
- When Are Free Energy Components Meaningful (1994) (69)
- The computation of a potential of mean force: Choice of the biasing potential in the umbrella sampling technique (1994) (67)
- Effect of constraints, solvent and crystal environment on protein dynamics (1981) (66)
- Entropic Contributions in Cosolvent Binding to Hydrophobic Solutes in Water (2004) (66)
- Diffusion coefficients of penetrant gases in polyisobutylene can be calculated correctly by molecular-dynamics simulations (1992) (65)
- SWARM-MD: Searching Conformational Space by Cooperative Molecular Dynamics (1998) (59)
- Predictions of free energy differences from a single simulation of the initial state (1994) (57)
- Computer simulation of protein motion (1995) (55)
- A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxyethane (1995) (54)
- Biomolecular Modeling: Goals, Problems, Perspectives (2006) (53)
- Single‐step perturbations to calculate free energy differences from unphysical reference states: Limits on size, flexibility, and character (2003) (53)
- One-Step Perturbation Methods for Solvation Free Energies of Polar Solutes (2001) (52)
- Estimating relative free energies from a single ensemble: Hydration free energies (1999) (49)
- Molecular dynamics simulations of cyclosporin A: The crystal structure and dynamic modelling of a structure in apolar solution based on NMR data (1987) (49)
- Molecular dynamics studies of proteins (1993) (47)
- Can the density maximum of water be found by computer simulation (1994) (45)
- An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes (1993) (41)
- Free energies of transfer of Trp analogs from chloroform to water: Comparison of theory and experiment and the importance of adequate treatment of electrostatic and internal interactions (1996) (40)
- A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution (1997) (39)
- Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling method (1995) (37)
- Can Simple Quantum-Chemical Continuum Models Explain the Gauche Effect in Poly(ethylene oxide)? (1994) (36)
- On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations (2012) (36)
- On the validity of Stokes' law at the molecular level (1999) (36)
- Molecular dynamics free energy calculation in four dimensions (1994) (35)
- Empirical classical interaction functions for molecular simulation (1997) (35)
- Force and virial of torsional‐angle‐dependent potentials (1995) (35)
- Free energy of cavity formation in solvent: Computational, methodological, and physical aspects (1995) (34)
- Molecular dynamics simulation with an ab initio potential energy function and finite element interpolation: The photoisomerization of cis-stilbene in solution (1998) (32)
- Calculating zeros: Non-equilibrium free energy calculations (2006) (32)
- On the Conformational Properties of Amylose and Cellulose Oligomers in Solution (2009) (31)
- The GROMOS96 benchmarks for molecular simulation (2000) (29)
- PROTONIZABLE WATER MODEL FOR QUANTUM DYNAMICAL SIMULATIONS (1998) (29)
- A Molecular Dynamics Simulation Study of Liquid Carbon Tetrachloride (1996) (28)
- A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization (2001) (27)
- A fast-Fourier transform method to solve continuum-electrostatics problems with truncated electrostatic interactions: Algorithm and application to ionic solvation and ion–ion interaction (2003) (26)
- Computer Simulation of Proton Transfers of Small Acids in Water (2000) (26)
- Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin–DNA duplex complexes in aqueous solution (2012) (25)
- Solving the Poisson equation for solute-solvent systems using fast Fourier transforms (2002) (23)
- Free enthalpies of replacing water molecules in protein binding pockets (2012) (23)
- A novel approach for designing simple point charge models for liquid water with three interaction sites (2003) (23)
- Further investigation on the validity of Stokes-Einstein behaviour at the molecular level (2001) (23)
- Calculation of binding free energies of inhibitors to plasmepsin II (2011) (22)
- Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase (2001) (22)
- Molecular Dynamics Simulation of Biomolecular Systems (2001) (21)
- Experimental and Theoretical Approach to Hydrogen-Bonded Diastereomeric Interactions in a Model Complex (1997) (21)
- The Seven Sins in Academic Behavior in the Natural Sciences (2013) (21)
- Reaction Field Effects on the Simulated Properties of Liquid Water (1995) (20)
- Molecular Dynamics with a Quantum‐Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen (1996) (20)
- A Comparison of Different Numerical Propagation Schemes for Solving the Time-Dependent Schrödinger Equation in the Position Representation in One Dimension for Mixed Quantum-and Molecular Dynamics Simulations (1995) (16)
- Achieving super computer performance with a DSP array processor (1992) (16)
- Space-time correlated reaction field: A stochastic dynamical approach to the dielectric continuum (1997) (16)
- Reversible peptide folding: Dependence on molecular force field used (2000) (15)
- Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations (1997) (15)
- Liquid-liquid ion extraction: Influence of the water content of the organic phase on the ion extraction selectivity. An MD and FEP study of calix[4]crown-6 alkali cation complexes in binary chloroform-water mixtures (1997) (14)
- Interfacing the GROMOS (bio)molecular simulation software to quantum‐chemical program packages (2012) (13)
- Conformational state‐specific free energy differences by one‐step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields (2011) (13)
- Reoptimized interaction parameters for the peptide‐backbone model compound N‐methylacetamide in the GROMOS force field: Influence on the folding properties of two beta‐peptides in methanol (2012) (13)
- Membrane protein dynamics in different environments: simulation study of the outer membrane protein X in a lipid bilayer and in a micelle (2010) (13)
- Using one‐step perturbation to predict the effect of changing force‐field parameters on the simulated folding equilibrium of a β‐peptide in solution (2010) (13)
- Viscosity dependence and solvent effects in the photoisomerization of cis-stilbene: Insight from a molecular dynamics study with an ab initio potential-energy function (1999) (12)
- A molecular dynamics computer simulation study of the temperature dependence of hydration of 1,4-dioxane and 1,3-dioxane (1986) (12)
- Empirical Classical Force Fields for Molecular Systems (1999) (11)
- Molecular dynamics study of the mixing and demixing of a binary Lennard-Jones fluid (1994) (11)
- Factor Xa: Simulation studies with an eye to inhibitor design (2000) (11)
- Free energy calculations offer insights into the influence of receptor flexibility on ligand–receptor binding affinities (2011) (10)
- Umbrella sampling along linear combinations of generalized coordinates. Theory and application to a glycine dipeptide (1995) (10)
- PARALLACS : A BENCHMARK FOR PARALLEL MOLECULAR DYNAMICS (1994) (8)
- Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics (2002) (8)
- Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation (2014) (7)
- The elucidation of enzymatic reaction mechanisms by computer simulation: Human immunodeficiency virus protease catalysis (1998) (7)
- Molecular Dynamics Simulations With First Order Coupling to a Bath of Constant Chemical Potential (1994) (7)
- Biomolecular modelling: Overview of types of methods to search and sample conformational space (2008) (7)
- Pathway dependence of the efficiency of calculating free energy and entropy of solute–solute association in water (2006) (7)
- Classical molecular dynamics simulations: algorithms and applications, stochastic dynamics, and free energies (1988) (5)
- On the Transferability of the SPC/L Water Model to Biomolecular Simulation (2004) (5)
- Computer Simulation of Biomolecular Systems: Overview of Time‐Saving Techniques (2008) (5)
- Parallel molecular dynamics on a multi signalprocessor system (1993) (5)
- On the direct calculation of the free energy of quantization for molecular systems in the condensed phase (2009) (4)
- A molecular dynamics computer simulation study of the hydration of bis(methylsulphonyl)methane in water (1985) (4)
- The Roots of Bio‐Molecular Simulation: The Eight‐Week CECAM Workshop ‘Models for Protein Dynamics’ of 1976 (2019) (3)
- Second generation Car-Parrinello theory and application to liquid water and phase change materials (2008) (3)
- 4.25 – Applications of Molecular Dynamics Simulations in Drug Design (2007) (3)
- Analysis of driving forces for biomolecular solvation and association (2007) (3)
- Molecular dynamics simulation of alkanes and proteins: methodology, prediction of properties and comparison to experimental data (2013) (3)
- Computer Simulation of Biomolecular Systems: Where Do We Stand? (2008) (2)
- Going for a PhD: Joys and Pitfalls (2016) (2)
- On the pitfalls of peer review. (2015) (2)
- Estimating Relative Free Energies from a Single Simulation of the Initial State (1999) (2)
- Computer Simulation of Biomolecules: Comparison with Experimental Data (1992) (2)
- A method to apply bond‐angle constraints in molecular dynamics simulations (2020) (2)
- On the use of multiple‐time‐step algorithms to save computing effort in molecular dynamics simulations of proteins (2021) (1)
- Molecular dynamics computer simulation as a tool for the analysis of solvation: A study of dilute aqueous solutions of 1,4‐dioxane and 1,3‐dioxane (2010) (1)
- Computer simulation of biomolecules: improvement in methodology for searching conformational space and prediction of molecular properties (1993) (0)
- Publication of research results: Use and abuse (2016) (0)
- Computer simulation of proteins : methodology and applications (1991) (0)
- Molecular Simulation: Understanding Polymer Gels at the Molecular Level (1998) (0)
- Molecular dynamics simulations: techniques, experimental basis and determination of free energies (1986) (0)
- Implications of conformational heterogeneity in protein crystals: from interatomic distance measurements to entropy estimation (2012) (0)
- Simulation of the Outer Membrane Protein X in a Lipid Bilayer and in a Micelle (2008) (0)
- Molecular Dynamics Simulation. Elementary Methods. Von J. M. Haile. Wiley, Chichester, 1992. XI, 489 S., geb. 47.50 £. — ISBN 0‐471‐81 966‐2 (1993) (0)
- Ab initio and hybrid molecular dynamics simulations of catalytic and enzymic reactions (1997) (0)
- Book Reviews: Molecular Dynamics Simulation. Elementary Methods. By J. M. Haile (1993) (0)
- Biomolecular Simulation Program Package (1999) (0)
- Calculation of the relative free energy of oxidation of azurin at pH 5 and pH 9 (2012) (0)
- On the pitfalls of peer review [version 1; peer review: 2 approved] (2022) (0)
- Atoms of GROMOS96 Force Field (1998) (0)
- On the pitfalls of peer review (version 1; referees: awaiting peer review) (2015) (0)
- Bringing Together Biomolecular Simulation and Experimental Studies (2008) (0)
- MOLECULAR DYNAMICS COMPUTER SIMULATION AS A TOOL FOR THE ANALYSIS OF SOLVATION. A STUDY OF DILUTE AQUEOUS SOLUTIONS OF 1,4-DIOXANE AND 1,3-DIOXANE (1985) (0)
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