Wilfred F. van Gunsteren
Affiliations:- ETH Zurich, Switzerland
According to our database1,
Wilfred F. van Gunsteren
authored at least 53 papers
between 1987 and 2021.
Collaborative distances:
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Online presence:
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on igc.ethz.ch
On csauthors.net:
Bibliography
2021
On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins.
J. Comput. Chem., 2021
J. Comput. Chem., 2021
2019
Conformational Properties of the Chemotherapeutic Drug Analogue Epothilone A: How to Model a Flexible Protein Ligand Using Scarcely Available Experimental Data.
J. Chem. Inf. Model., 2019
2015
Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane.
J. Comput. Chem., 2015
2014
Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation.
PLoS Comput. Biol., 2014
A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons.
J. Comput. Chem., 2014
2013
J. Comput. Chem., 2013
Influence of variation of a side chain on the folding equilibrium of a β-peptide: Limitations of one-step perturbation.
J. Comput. Chem., 2013
On the choice of a reference state for one-step perturbation calculations between polar and nonpolar molecules in a polar environment.
J. Comput. Chem., 2013
2012
J. Comput. Chem., 2012
On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.
J. Comput. Chem., 2012
Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages.
J. Comput. Chem., 2012
J. Comput. Chem., 2012
Reoptimized interaction parameters for the peptide-backbone model compound <i>N</i>-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol.
J. Comput. Chem., 2012
Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution.
J. Comput. Chem., 2012
J. Comput. Aided Mol. Des., 2012
Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation.
Comput. Phys. Commun., 2012
2011
J. Comput. Chem., 2011
Conformational state-specific free energy differences by one-step perturbation: Protein secondary structure preferences of the GROMOS 43A1 and 53A6 force fields.
J. Comput. Chem., 2011
Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.
J. Comput. Aided Mol. Des., 2011
2010
A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software.
J. Comput. Chem., 2010
J. Comput. Chem., 2010
Using one-step perturbation to predict the effect of changing force-field parameters on the simulated folding equilibrium of a beta-peptide in solution.
J. Comput. Chem., 2010
2009
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase.
J. Comput. Chem., 2009
Comparison of three enveloping distribution sampling Hamiltonians for the estimation of multiple free energy differences from a single simulation.
J. Comput. Chem., 2009
2008
On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review.
J. Comput. Chem., 2008
2006
Computational study of ground-state chiral induction in small peptides: Comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations.
J. Comput. Chem., 2006
Molecular dynamics simulations of liquid methanol and methanol-water mixtures with polarizable models.
J. Comput. Chem., 2006
2005
J. Comput. Chem., 2005
2004
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6.
J. Comput. Chem., 2004
2003
Single-step perturbations to calculate free energy differences from unphysical reference states: Limits on size, flexibility, and character.
J. Comput. Chem., 2003
A novel approach for designing simple point charge models for liquid water with three interaction sites.
J. Comput. Chem., 2003
2002
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics.
J. Chem. Inf. Comput. Sci., 2002
2001
J. Comput. Chem., 2001
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.
J. Comput. Chem., 2001
2000
J. Comput. Chem., 2000
J. Comput. Aided Mol. Des., 2000
1999
J. Comput. Chem., 1999
Proceedings of the Computational Molecular Dynamics: Challenges, Methods, Ideas, 1999
1998
J. Comput. Chem., 1998
1997
Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations.
J. Comput. Chem., 1997
1995
1994
Local elevation: A method for improving the searching properties of molecular dynamics simulation.
J. Comput. Aided Mol. Des., 1994
1993
An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes.
J. Comput. Aided Mol. Des., 1993
1992
Conformational search by potential energy annealing: Algorithm and application to cyclosporin A.
J. Comput. Aided Mol. Des., 1992
Proceedings of the Proceedings Supercomputing '92, 1992
1987
Molecular dynamics simulations of cyclosporin A: The crystal structure and dynamic modelling of a structure in apolar solution based on NMR data.
J. Comput. Aided Mol. Des., 1987
Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.
J. Comput. Aided Mol. Des., 1987