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Wilfred F. van Gunsteren
Researcher at École Polytechnique Fédérale de Lausanne
Publications - 427
Citations - 34308
Wilfred F. van Gunsteren is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Molecular dynamics & Solvation. The author has an hindex of 86, co-authored 427 publications receiving 31426 citations. Previous affiliations of Wilfred F. van Gunsteren include University of Oxford & University of Groningen.
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Book ChapterDOI
Empirical Classical Force Fields for Molecular Systems
TL;DR: In this paper, the authors distinguish three major classes of methods for the theoretical study of molecular properties, listed in order of decreasing computational expenses: (i) ab initio molecular-orbital methods (Hehre et al., 1986), (ii) semi-empirical molecularorbital method (Zerner, 1991), and (iii) empirical classical force-field methods.
Journal ArticleDOI
Free Enthalpy Differences between α-, π-, and 310-Helices of an Atomic Level Fine-Grained Alanine Deca-Peptide Solvated in Supramolecular Coarse-Grained Water.
TL;DR: The hybrid FG/CG model, which yields an appropriate balance between reduced accuracy and enhanced computational speed, is very suitable for molecular dynamics simulation investigations of biomolecules.
Journal ArticleDOI
An approximate but fast method to impose flexible distance constraints in molecular dynamics simulations.
TL;DR: A fast but approximative method to apply flexible constraints to bond lengths in molecular dynamics simulations is presented and the effects of the approximation are investigated.
Journal ArticleDOI
A one-site polarizable model for liquid chloroform: COS/C
TL;DR: In this article, a simple one-site polarizable liquid chloroform model based on the charge-on-spring method is presented, which consists of five van der Waals sites and point charges, with one polarizable center on the carbon atom.
Journal ArticleDOI
Helical Content of a β3‐Octapeptide in Methanol: Molecular Dynamics Simulations Explain a Seeming Discrepancy between Conclusions Derived from CD and NMR Data
Damaris A. Niggli,Marc-Olivier Ebert,Zhixiong Lin,Zhixiong Lin,Dieter Seebach,Wilfred F. van Gunsteren +5 more
TL;DR: The nine 100 ns unrestrained simulations show better agreement with the observed experimental data than the single conformations derived from the published NMR structures by additional energy minimization with the GROMOS force field.