W
W. F. van Gunsteren
Researcher at ETH Zurich
Publications - 107
Citations - 44418
W. F. van Gunsteren is an academic researcher from ETH Zurich. The author has contributed to research in topics: Molecular dynamics & Solvation. The author has an hindex of 54, co-authored 104 publications receiving 40426 citations. Previous affiliations of W. F. van Gunsteren include University of Groningen.
Papers
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Journal ArticleDOI
Molecular dynamics with coupling to an external bath.
TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
Book ChapterDOI
Interaction Models for Water in Relation to Protein Hydration
TL;DR: In this article, a three-point charge model (on hydrogen and oxygen positions) with a Lennard-Jones 6-12 potential on the oxygen positions only was developed, and parameters for the model were determined from 12 molecular dynamics runs covering the two-dimensional parameter space of charge and oxygen repulsion.
Journal ArticleDOI
Algorithms for macromolecular dynamics and constraint dynamics
TL;DR: In this paper, the authors investigated the application of the computer simulation method of molecular dynamics to macromolecules and compared different algorithms for integrating the equations of motion, both theoretically and in practice.
Journal ArticleDOI
The GROMOS Biomolecular Simulation Program Package
Walter R. P. Scott,Philippe H. Hünenberger,Ilario G. Tironi,Alan E. Mark,S. R. Billeter,Jens Fennen,Andrew E. Torda,Thomas Huber,Peter Kruger,W. F. van Gunsteren +9 more
TL;DR: The newest version of the GROningen MOlecular Simulation program package, GROMOS96, has been developed for the dynamic modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization as well as the path-integral formalism.
Journal Article
The GROMOS biomolecular simulation program package
Walter R. P. Scott,Philippe H. Hünenberger,Ilario G. Tironi,Alan E. Mark,S. R. Billeter,Jens Fennen,Andrew E. Torda,Peter Kruger,W. F. van Gunsteren,Thomas Huber +9 more
TL;DR: The GROningen MOlecular Simulation (GROMOS) program package as mentioned in this paper has been developed for the dynamic modeling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization as well as the path-integral formalism.