scispace - formally typeset
W

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.

Papers
More filters
Journal ArticleDOI

Simultaneous refinement of the structure of BPTI against NMR data measured in solution and X-ray diffraction data measured in single crystals

TL;DR: The structure of the bovine pancreatic trypsin inhibitor is determined to high resolution by both NMR spectroscopy in solution and X-ray diffraction in crystals and it is found that by refining one structure simultaneously against both the NMR and crystallographic data sets, it can accommodate both.
Journal ArticleDOI

On the Conformational Properties of Amylose and Cellulose Oligomers in Solution

TL;DR: In this article, the stability and conformation of double-stranded and single-standed amyloses and cellulose oligomers containing 9 sugar moieties in solution as a function of solvent composition, ionic strength, temperature, and methylation state were monitored.
Journal ArticleDOI

Methods of NMR structure refinement: molecular dynamics simulations improve the agreement with measured NMR data of a C-terminal peptide of GCN4-p1

TL;DR: With the aim to resolve structures compatible with all NOE upper distance bounds and 3J-coupling constants, several structure refinement protocols employing unrestrained and restrained molecular dynamics simulations with two force fields find that only configurational ensembles obtained by applying simultaneously time-averaged NOE distance and 3Coupling constant restraining with either force field reproduce all the experimental data.
Journal ArticleDOI

An Analysis of the Validity of Markov State Models for Emulating the Dynamics of Classical Molecular Systems and Ensembles.

TL;DR: This work shows how Markov state models are derived from the generalized Liouville equation identifying the assumptions and approximations involved and reviews the mathematical properties of transition matrices.
Journal ArticleDOI

The GROMOS96 benchmarks for molecular simulation

TL;DR: A set of biomolecular systems is presented, which can be used to benchmark the performance of simulation programs and computers, and to evaluate the efficiency of various computers regarding molecular simulations.