Wilfred F. Van. Gunsteren

Wilfred F. Van. Gunsteren's AcademicInfluence.com Rankings

Chemistry

#2384

World Rank

#3285

Historical Rank

Physical Chemistry

#261

World Rank

#304

Historical Rank

chemistry Degrees

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Chemistry

Why Is Wilfred F. Van. Gunsteren Influential?

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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

Molecular dynamics with coupling to an external bath (1984) (23187)
Interaction Models for Water in Relation to Protein Hydration (1981) (4781)
Definition and testing of the GROMOS force-field versions 54A7 and 54B7 (2011) (1638)
Peptide Folding: When Simulation Meets Experiment (1999) (1437)
ALGORITHMS FOR MACROMOLECULAR DYNAMICS AND CONSTRAINT DYNAMICS (1977) (1404)
COMPUTER-SIMULATION OF MOLECULAR-DYNAMICS - METHODOLOGY, APPLICATIONS, AND PERSPECTIVES IN CHEMISTRY (1990) (1335)
A LEAP-FROG ALGORITHM FOR STOCHASTIC DYNAMICS (1988) (897)
Local elevation: A method for improving the searching properties of molecular dynamics simulation (1994) (482)
Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation (2012) (274)
Time-dependent distance restraints in molecular dynamics simulations (1989) (233)
STOCHASTIC DYNAMICS FOR MOLECULES WITH CONSTRAINTS BROWNIAN DYNAMICS OF NORMAL-ALKANES (1981) (181)
A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field (2003) (176)
An improved nucleic acid parameter set for the GROMOS force field (2005) (163)
Dielectric properties of trypsin inhibitor and lysozyme calculated from molecular dynamics simulations (1993) (153)
Calculating Electrostatic Interactions Using the Particle−Particle Particle−Mesh Method with Nonperiodic Long-Range Interactions (1996) (149)
Simulations of Proteins in Water a (1986) (140)
Can One Derive the Conformational Preference of a β-Peptide from Its CD Spectrum? (2002) (124)
Computer Simulation of Urea−Water Mixtures: A Test of Force Field Parameters for Use in Biomolecular Simulation (2004) (111)
Structure refinement using time-averaged J-coupling constant restraints (1993) (99)
A Molecular Dynamics Computer Simulation of an Eight‐Base‐Pair DNA Fragment in Aqueous Solution: Comparison with Experimental Two‐Dimensional NMR Data a (1986) (95)
The role of computer simulation techniques in protein engineering (1988) (92)
Studying the Stability of a Helical β‐Heptapeptide by Molecular Dynamics Simulations (1997) (90)
Validation of the GROMOS force-field parameter set 45A3 against nuclear magnetic resonance data of hen egg lysozyme (2004) (87)
Molecular Dynamics Simulations: Techniques and Approaches (1984) (84)
Algorithms for clustering molecular dynamics configurations (1994) (83)
Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry (1987) (83)
Restrained Molecular Dynamics Procedure for Protein Tertiary Structure Determination from NMR Data: A Lac Repressor Headpiece Structure Based on Information on J‐coupling and from Presence and Absence of NOE's (1986) (73)
Structure and Conformation ofβ-Oligopeptide Derivatives with Simple Proteinogenic Side Chains: Circular Dichroism and Molecular Dynamics Investigations (2000) (72)
Computer simulation studies on the solvation of aliphatic hydrocarbons in 6.9 M aqueous urea solution (2004) (69)
β-Hairpin stability and folding: Molecular dynamics studies of the first β-hairpin of tendamistat (2000) (68)
Inclusion of reaction fields in molecular dynamics. Application to liquid water (1978) (66)
A Functional Screen for the Type III (Hrp) Secretome of the Plant Pathogen Pseudomonas syringae (2002) (65)
ON THE APPROXIMATION OF SOLVENT EFFECTS ON THE CONFORMATION AND DYNAMICS OF CYCLOSPORIN A BY STOCHASTIC DYNAMICS SIMULATION TECHNIQUES (1988) (63)
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry (1990) (57)
Stabilization of Type-I .beta.-Turn Conformations in Peptides Containing the NPNA-Repeat Motif of the Plasmodium falciparum Circumsporozoite Protein by Substituting Proline for (S)-.alpha.-Methylproline (1995) (56)
Structure refinement with molecular dynamics and a Boltzmann-weighted ensemble (1995) (51)
The importance of solute-solvent van der Waals interactions with interior atoms of biopolymers. (2001) (48)
Biomolecular structure refinement using the GROMOS simulation software (2011) (47)
Circular dichroism spectra of β-peptides: sensitivity to molecular structure and effects of motional averaging (2003) (47)
Refinement of the application of the GROMOS 54A7 force field to β‐peptides (2013) (42)
Conformational search by potential energy annealing: Algorithm and application to cyclosporin A (1992) (41)
A molecular dynamics study of the bee venom melittin in aqueous solution, in methanol, and inserted in a phospholipid bilayer (2006) (41)
Intramolecular hydrogen-bonding in aqueous carbohydrates as a cause or consequence of conformational preferences: a molecular dynamics study of cellobiose stereoisomers (2013) (40)
Parametrisation of time-averaged distance restraints in MD simulations (1995) (40)
Peptides of Aminoxy Acids: A Molecular Dynamics Simulation Study of Conformational Equilibria under Various Conditions (2000) (39)
Interpreting NMR Data for β-Peptides Using Molecular Dynamics Simulations (2005) (36)
Structure Determination by NMR: The Modeling of NMR Parameters as Ensemble Averages (1991) (35)
Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation (2009) (34)
Validation of molecular simulation by comparison with experiment: Rotational reorientation of tryptophan in water (1999) (33)
Methods of NMR structure refinement: molecular dynamics simulations improve the agreement with measured NMR data of a C-terminal peptide of GCN4-p1 (2010) (32)
Do valine side chains have an influence on the folding behavior of β-substituted β-peptides? (2004) (31)
The FBCS model and the inverse gap equations applied to the tin isotopes (1974) (31)
Structure optimization combining soft-core interaction functions, the diffusion equation method, and molecular dynamics (1997) (29)
Projected quasiparticle calculations in large model spaces (1974) (28)
A GPU solvent–solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software (2010) (26)
Biomolecular structure refinement based on adaptive restraints using local-elevation simulation (2007) (23)
A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons (2014) (23)
On the calculation of 3Jαβ-coupling constants for side chains in proteins (2012) (23)
Time-averaged order parameter restraints in molecular dynamics simulations (2014) (20)
On the fluctuation-dissipation theorem for interacting brownian particles (1982) (19)
A Molecular‐Dynamics Simulation Study of the Conformational Preferences of Oligo(3‐hydroxyalkanoic acids) in Chloroform Solution (2002) (19)
Molecular Dynamics with Constraints (1983) (19)
Structure and dynamics of two β-peptides in solution from molecular dynamics simulations validated against experiment (2008) (18)
Alpha- and beta-polypeptides show a different stability of helical secondary structure (2004) (17)
THE REFINEMENT OF NMR STRUCTURES BY MOLECULAR-DYNAMICS SIMULATION (1991) (16)
On using oscillating time-dependent restraints in MD simulation (2007) (15)
A particle-quasiparticle description of 112, 114, 116Sb (1976) (15)
Influence of an enlargement of the model space on number projected quasiparticle calculations (1976) (14)
A hole-quasiparticle description of 114, 116In (1976) (14)
Motion and Conformation of Side Chains in Peptides. A Comparison of 2D Umbrella-Sampling Molecular Dynamics and NMR Results (1996) (14)
A comparison of the structure and dynamics of avian pancreatic polypeptide hormone in solution and in the crystal (2004) (13)
Reply to the ‘Comment on “On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models”’ by S. J. Marrink, X. Periole, D. Peter Tieleman and Alex H. de Vries (2010) (13)
Optimization methods for conformational sampling using a Boltzmann‐weighted mean field approach (1998) (13)
β-Peptides with Different Secondary-Structure Preferences: How Different Are Their Conformational Spaces? (2002) (13)
The simulated dynamics of the insulin monomer and their relationship to the molecule's structure (2004) (13)
Crystallographic Refinement and Structure-Factor Time-Averaging by Molecular Dynamics in the Absence of a Physical Force Field (1993) (12)
The Application of Chemical Shift Calculation to Protein Structure Determination by NMR (1993) (12)
Sensitivity of molecular dynamics simulations of lipids to the size of the ester carbon (2001) (11)
Investigations of peptide hydration using NMR and molecular dynamics simulations: A study of effects of water on the conformation and dynamics of antamanide (1996) (11)
Number-projected three-quasiparticle description of the odd Sn isotopes (1978) (11)
Properties of the low-lying levels of122Sb (1977) (10)
Molecular Dynamics Simulation of Ester‐Linked Hen Egg White Lysozyme Reveals the Effect of Missing Backbone Hydrogen Bond Donors on the Protein Structure (2010) (10)
Analysis of neo-pentane–urea pair potentials of mean force in aqueous urea (2007) (10)
Simulation of Folding Equilibria (2007) (10)
Reply to the comment on the communication by van Gunsteren et al. (2001) (10)
Validation of the GROMOS 54A7 Force Field Regarding Mixed α/β‐Peptide Molecules (2012) (10)
Aspects of Modeling Biomolecular Structure on the Basis of Spectroscopic or Diffraction Data (2002) (9)
Oligonucleotide Analogues with a Nucleobase‐Including Backbone, Part 7, Molecular Dynamics Simulation of a DNA Duplex Containing a 2′‐Deoxyadenosine 8‐(Hydroxymethyl)‐Derived Nucleotide (2001) (9)
Molecular dynamics simulation using weak-coupling NOE distance restraining (1996) (9)
Multiple binding modes for palmitate to barley lipid transfer protein facilitated by the presence of proline 12 (2013) (9)
Structure of hen egg-white lysozyme solvated in TFE/water: a molecular dynamics simulation study based on NMR data (2013) (9)
Computer Simulation by Molecular Dynamics as a Tool for Modelling of Molecular Systems (1989) (8)
Computational study of ground‐state chiral induction in small peptides: Comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations (2006) (8)
Can the 0+ states of even superfluid nuclei be described by anharmonic pairing vibrations? (1974) (7)
On the use of one-step perturbation to investigate the dependence of NOE-derived atom–atom distance bound violations of peptides upon a variation of force-field parameters (2014) (7)
Conformational Properties of the Chemotherapeutic Drug Analogue Epothilone A: How to Model a Flexible Protein Ligand Using Scarcely Available Experimental Data (2019) (7)
Molecular dynamics of proteins and nucleic acids (1987) (7)
Structure and Conformation of β‐Oligopeptide Derivatives with Simple Proteinogenic Side Chains: Circular Dichroism and Molecular Dynamics Investigations. (2000) (7)
Influence of Variation of a Side Chain on the Folding Equilibrium of a β-Peptide (2011) (6)
Exploration of swapping enzymatic function between two proteins: A simulation study of chorismate mutase and isochorismate pyruvate lyase (2013) (6)
The Propensity of α-Aminoisobutyric Acid (=2-Methylalanine; Aib) to Induce Helical Secondary Structure in an α-Heptapeptide: A Computational Study (2010) (6)
Polarizable coarse‐grained models for molecular dynamics simulation of liquid cyclohexane (2015) (6)
On the choice of a reference state for one‐step perturbation calculations between polar and nonpolar molecules in a polar environment (2013) (5)
Conformational Preferences of a β‐Octapeptide as Function of Solvent and Force‐Field Parameters (2013) (5)
On the Use of Side‐Chain NMR Relaxation Data to Derive Structural and Dynamical Information on Proteins: A Case Study Using Hen Lysozyme (2020) (5)
Folding–Unfolding Equilibrium of a Methylidene‐Substituted β‐Peptide (2007) (5)
Recent Advances in Computational Actinoid Chemistry (2012) (5)
On the Use of a Supramolecular Coarse‐Grained Model for the Solvent in Simulations of the Folding Equilibrium of an Octa‐β‐peptide in MeOH and H2O (2014) (4)
Comparison of estimates of free energy for binding of mono- and di-substituted benzenes with α-cyclodextrin obtained by single-step perturbation and thermodynamic integration (2007) (4)
Influence of the effective interaction on spectra of superfluid nuclei (1976) (4)
Using enveloping distribution sampling to compute the folding free enthalpy of a β-peptide with a very unstable folded conformation in solution: The advantage of focused sampling using EDS (2014) (4)
Molecular Modeling Using Nuclear Magnetic Resonance Data (2007) (3)
Characterization of the flexible lip regions in bacteriophage lambda lysozyme using MD simulations (2015) (3)
Erratum: “Multiple free energies from a single simulation: Extending enveloping distribution sampling to nonoverlapping phase-space distributions” [J. Chem. Phys. 128, 174112 (2008)] (2011) (3)
Use of Molecular-Dynamics Simulation for Optimizing Protein Stability: Consensus-Designed Ankyrin Repeat Proteins (2008) (3)
An improved structural characterisation of reduced French bean plastocyanin based on NMR data and local-elevation molecular dynamics simulation (2012) (3)
Molecular-Dynamics Simulations of Cand N-Terminal Peptide Derivatives of GCN 4p 1 in Aqueous Solution (2005) (3)
Numerical Simulation of the Pressure Denaturation of a Helical β‐Peptide Heptamer Solvated in Methanol (2006) (2)
Time Averaged Distance Restraints in NMR Based Structural Refinement (1991) (2)
Structure elucidation from rotation spectra : a penalty function approach (1993) (2)
α‐Cyclodextrin Host–Guest Binding: A Computational Study of the Different Driving Forces (2010) (2)
Influence of variation of a side chain on the folding equilibrium of a β‐peptide: Limitations of one‐step perturbation (2013) (1)
On the use of time-averaging restraints when deriving biomolecular structure from $$^3J$$3J-coupling values obtained from NMR experiments (2016) (1)
A comparison of pathway‐independent and pathway‐dependent methods in the calculation of conformational free enthalpy differences (2016) (1)
Stochastic Dynamics of Polymers (1983) (1)
Molecular‐dynamics simulation of protein crystals: convergence of molecular properties of ubiquitin (2006) (1)
The Effect of Fluoro Substitution upon the β‐Hairpin Fold of a β‐Tetrapeptide in Methanol (2010) (1)
Oligonucleotide Analogues with a Nucleobase‐Including Backbone. Part 7. Molecular Dynamics Simulation of a DNA Duplex Containing a 2′‐Deoxyadenosine 8‐(Hydroxymethyl)‐Derived Nucleotide. (2001) (0)
NMR structure of the GCN4 trigger peptide refined using biased molecular dynamics simulations (2010) (0)
Studies Toward Computer Liquid Phase Simulations of the Solvent-Dependency of Apolar Association Strength: Conformational Analysis of a Cyclophane-Pyrene Complex by Pseudo Monte Carlo and Molecular Dynamics Methods (1994) (0)
Optimization Methods for a Boltzmann-Weighted Mean (1996) (0)
bbb -Hairpin Stability and Folding: Molecular Dynamics Studies of the First bbb -hairpin of Tendamistat (2000) (0)
Stereospecific assignment of 1H resonances through chemical shift calculation and their use in structure determination by NMR (2008) (0)
Dynamics of Proteins and Nucleic Acids. Von J. A. Cammon and S.C. Harvey. Cambridge University Press, Cambridge 1987, 234 S., geb. £ 25.00. – ISBN 0‐521‐30750‐3 (1988) (0)
Multi-Resolution Simulation in Biochemistry: Methodological Issues and Exploration of Peptide Folding and the Origins of Differential Catalysis Observed between Two Structurally Similar Enzymes (2013) (0)
Overview of amino acid substitutions at mutation hot spots for cassette mutagenesis libraries. (2013) (0)
Solution structure of Bovine Pancreatic Trypsin Inhibitor using NMR chemical shift restraints (1997) (0)
Local elevation on the dihedral angles to improve the J-values (2007) (0)
Molecular dynamics simulations of the complex of adenylate kinase from Escherichia coli and the inhibitor AP5A (1993) (0)

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What Schools Are Affiliated With Wilfred F. Van. Gunsteren?

Wilfred F. Van. Gunsteren is affiliated with the following schools:

University of Groningen

Wilfred F. Van. Gunsteren's Academic­Influence.com Rankings

Why Is Wilfred F. Van. Gunsteren Influential?

Wilfred F. Van. Gunsteren's Published Works

Published Works

What Schools Are Affiliated With Wilfred F. Van. Gunsteren?

Wilfred F. Van. Gunsteren's AcademicInfluence.com Rankings