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Wilfred F. van Gunsteren

Wilfred F. van Gunsteren

D-Index & Metrics

Chemistry

D-Index
112
Citations
54346
World Ranking
725
National Ranking
13

Research.com Recognitions

  • 1995 - Royal Netherlands Academy of Arts and Sciences

Overview

Wilfred F. van Gunsteren is affiliated with ETH Zurich in Switzerland, with a research focus spanning biochemistry, chemistry, and physics and astronomy. Their work has contributed notably to molecular biology, spectroscopy, materials chemistry, atomic and molecular physics, optics, and statistical and nonlinear physics.

The scientist has authored several papers related primarily to biomolecular systems and molecular simulations. Key publications include:

  • On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues (2020, ChemPhysChem)
  • Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives (2024, Journal of Chemical Information and Modeling)

Van Gunsteren's frequent co-authors include:

  • Niels Hansen
  • Maria Pechlaner
  • Lorna J. Smith
  • Chris Oostenbrink
  • Bartosz Stankiewicz

Their publications commonly appear in venues such as the Journal of Chemical Information and Modeling, The Journal of Physical Chemistry B, Journal of Computational Chemistry, Living Journal of Computational Molecular Science, and The Journal of Chemical Physics.

Their research topics cover a range of molecular and biochemical subjects, including:

  • Protein Structure and Dynamics
  • Enzyme Structure and Function
  • Molecular spectroscopy and chirality
  • Advanced NMR Techniques and Applications
  • Spectroscopy and Quantum Chemical Studies
  • DNA and Nucleic Acid Chemistry
  • Scientific Research and Discoveries

Among their recent works, scientific contributions focus on understanding molecular simulations' impact on biomolecular systems and advancing classical-mechanical molecular simulation methods in chemistry. This is illustrated by their highly cited journal articles published in the last few years.

Wilfred F. van Gunsteren was awarded membership in the Royal Netherlands Academy of Arts and Sciences in 1995.

Best Publications

  • A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.

    Chris Oostenbrink;Alessandra Villa;Alan E. Mark;Wilfred F. Van Gunsteren

  • Definition and testing of the GROMOS force-field versions 54A7 and 54B7

    Nathan Schmid;Andreas P. Eichenberger;Alexandra Choutko;Sereina Riniker

  • Peptide Folding: When Simulation Meets Experiment

    Xavier Daura;Karl Gademann;Bernhard Jaun;Dieter Seebach

  • A generalized reaction field method for molecular dynamics simulations

    Ilario G. Tironi;René Sperb;Paul E. Smith;Wilfred F. van Gunsteren

  • The GROMOS Biomolecular Simulation Program Package

    W.R.P. Scott;P.H. Hunenberger;I.G. Tironi;A.E. Mark

  • A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations

    Vincent Kräutler;Wilfred F. van Gunsteren;Philippe H. Hünenberger

  • Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations

    Thomas C. Beutler;Alan E. Mark;René C. van Schaik;Paul R. Gerber

  • An Improved GROMOS96 Force Field for Aliphatic Hydrocarbons in the Condensed Phase

    Lukas D. Schuler;Xavier Daura;Wilfred F. van Gunsteren

  • Molecular Dynamics Simulations

    Daan Frenkel;Berend Smit

  • A CONSISTENT EMPIRICAL POTENTIAL FOR WATER-PROTEIN INTERACTIONS

    Hjc Berendsen;Wf Vangunsteren;Jpm Postma;J. Hermans

  • Molecular dynamics simulations.

    Tomas Hansson;Chris Oostenbrink;Wilfred F. Van Gunsteren

  • The GROMOS software for biomolecular simulation: GROMOS05

    Markus Christen;Philippe H. Hünenberger;Dirk Bakowies;Riccardo Baron

  • Biomolecular modeling: Goals, problems, perspectives.

    Wilfred F. van Gunsteren;Dirk Bakowies;Riccardo Baron;Indira Chandrasekhar

  • Local elevation: A method for improving the searching properties of molecular dynamics simulation

    Thomas Huber;Andrew E. Torda;Wilfred F. van Gunsteren

  • Validation of the 53A6 GROMOS force field.

    Chris Oostenbrink;Thereza A. Soares;Nico F. A. van der Vegt;Wilfred F. van Gunsteren

  • A protein structure from nuclear magnetic resonance data. Lac Repressor headpiece

    R. Kaptein;E.R.P. Zuiderweg;R.M. Scheek;R. Boelens

  • Parametrization of aliphatic CHn united atoms of GROMOS96 force field

    Xavier Daura;Alan E. Mark;Wilfred F. Van Gunsteren

  • Practical Aspects of Free-Energy Calculations: A Review.

    Niels Hansen;Niels Hansen;Wilfred F. van Gunsteren

  • Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations

    Tim N. Heinz;Wilfred F. van Gunsteren;Philippe H. Hünenberger

  • Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulations.

    X. Daura;W.F.van Gunsteren;A.E. Mark

Frequent Co-Authors

Alan E. Mark
Alan E. Mark University of Queensland
Chris Oostenbrink
Chris Oostenbrink BOKU University
Dieter Seebach
Dieter Seebach ETH Zurich
Florian Müller-Plathe
Florian Müller-Plathe Technical University of Darmstadt
Michel O. Steinmetz
Michel O. Steinmetz Paul Scherrer Institute
Herman J. C. Berendsen
Herman J. C. Berendsen University of Groningen
Paul E. Smith
Paul E. Smith Kansas State University
Walter Thiel
Walter Thiel Max Planck Society
Celia A. Schiffer
Celia A. Schiffer University of Massachusetts Chan Medical School

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