W
Wf Vangunsteren
Researcher at University of Groningen
Publications - 18
Citations - 2850
Wf Vangunsteren is an academic researcher from University of Groningen. The author has contributed to research in topics: Molecular dynamics & Solvation. The author has an hindex of 13, co-authored 18 publications receiving 2740 citations. Previous affiliations of Wf Vangunsteren include VU University Amsterdam.
Papers
More filters
Journal ArticleDOI
Computer-simulation of molecular-dynamics - methodology, applications, and perspectives in chemistry
TL;DR: In this paper, the main contributions of microscopic consideration can offer are (1) the understanding and interpretation of experimental results, (2) semiquantitative estimates of experimental result, and (3) the capability to interpolate or extrapolate experimental data into regions that are only difficultly accessible in the laboratory.
Journal ArticleDOI
A consistent empirical potential for water-protein interactions
TL;DR: In this article, a simple point-charge potential, developed earlier for the calculation of intermolecular forces in molecular-dynamics simulations of liquid water, has been extended to include interactions between water molecules and polar groups of proteins.
Journal ArticleDOI
Conformational dynamics detected by nuclear magnetic-resonance noe values and j-coupling constants
Journal ArticleDOI
Constrained dynamics of flexible molecules
TL;DR: In this paper, the authors present the Constrained Dynamics of Flexible Molecules (CDF) model for flexible molecules and show that it can be used to model the dynamics of flexible molecules.
Journal ArticleDOI
Influence of solvent on intramolecular proton-transfer in hydrogen malonate - molecular-dynamics simulation study of tunneling by density-matrix evolution and nonequilibrium solvation
TL;DR: In this paper, a density matrix evolution (DME) method was applied to calculate the tunneling rate of proton tunneling in the intramolecular double-well hydrogen bond of hydrogen malonate (HM) in aqueous solution.