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Wilfred F. van Gunsteren

Swiss Federal Institute of Technology

109H-index
590Paper Count
8.5WCitation Count
Published Papers 95
Publication Date
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A Structural Ensemble of Hen Egg-White Lysozyme in Aqueous Solution Based on 2043 NMR NOE; 3J-Coupling and S2 Order-Parameter Data
errThe Journal of Physical Chemistry B
IF2.9
err2025-12-12
err0
PREAI
errLorna J. Smith; Wilfred F. van Gunsteren; Niels Hansen
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Use of Measured Residual Dipolar Couplings to Calculate Residual Dipolar Couplings for a Protein Structure: A Case Study Using Hen Egg-White Lysozyme
errJournal of Chemical Information and Modeling
IF5.3
err2025-09-26
err0
errOAAI
errMaria Pechlaner; Wilfred F. van Gunsteren; Niels Hansen; Lorna J. Smith
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Molecular Structure Refinement of a ß-Heptapeptide Based on Residual Dipolar Couplings: The Challenge of Extracting Structural Information from Measured RDCs
errJOURNAL OF PHYSICAL CHEMISTRY B
IF2.9
err2025-03-13
err0
errOAAI
errPechlaner, Maria; van Gunsteren, Wilfred F.; Smith, Lorna J.
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Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-13
err5
errOAAI
errvan Gunsteren, Wilfred F.; Oostenbrink, Chris
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Molecular structure refinement based on residual dipolar couplings using magnetic-field rotational sampling
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-31
err1
PREAI
errPechlaner, Maria; van Gunsteren, Wilfred F.; Smith, Lorna J.; Hansen, Niels
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Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-06-11
err2
PREAI
errPechlaner, Maria; van Gunsteren, Wilfred F.; Smith, Lorna J.; Stankiewicz, Bartosz; Wirz, Lukas N.; Hansen, Niels
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On the use of intra-molecular distance and angle constraints to lengthen the time step in molecular and stochastic dynamics simulations of proteins
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2021-10-07
err4
errOAAI
errPechlaner, Maria; van Gunsteren, Wilfred F.
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On the use of multiple-time-step algorithms to save computing effort in molecular dynamics simulations of proteins
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2021-05-05
err4
errOAAI
errPechlaner, Maria; Oostenbrink, Chris; van Gunsteren, Wilfred F.
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A method to apply bond-angle constraints in molecular dynamics simulations
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2020-12-22
err8
PREAI
errPechlaner, Maria; Dorta, Andreas P.; Lin, Zhixiong; Rusu, Victor H.; van Gunsteren, Wilfred F.
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Algorithms to apply dihedral-angle constraints in molecular or stochastic dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-01-09
err7
PREAI
errPechlaner, Maria; van Gunsteren, Wilfred F.
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Conformational Properties of the Chemotherapeutic Drug Analogue Epothilone A: How to Model a Flexible Protein Ligand Using Scarcely Available Experimental Data
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-03-11
err2
PREAI
errDolenc, Jazica; van Gunsteren, Wilfred F.; Prota, Andrea E.; Steinmetz, Michel O.; Missimer, John H.
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Validation of Molecular Simulation: An Overview of Issues
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2017-12-27
err113
PREAI
errvan Gunsteren, Wilfred F.; Daura, Xavier; Hansen, Niels; Mark, Alan E.; Oostenbrink, Chris; Riniker, Sereina; Smith, Lorna J.
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Interpretation of Seemingly Contradictory Data: Low NMR S2 Order Parameters Observed in Helices and High NMR S2 Order Parameters in Disordered Loops of the Protein hGH at Low pH
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2017-06-27
err3
PREAI
errSmith, Lorna J.; Athill, Roya; van Gunsteren, Wilfred F.; Hansen, Niels
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Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single system (vol 137, 044120, 2012)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-03-30
err2
errOAAI
errRiniker, Sereina; van Gunsteren, Wilfred F.
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Deriving Structural Information from Experimentally Measured Data on Biomolecules
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2016-11-08
err28
PREAI
errvan Gunsteren, Wilfred F.; Allison, Jane R.; Daura, Xavier; Dolenc, Jozica; Hansen, Niels; Mark, Alan E.; Oostenbrink, Chris; Rusu, Victor H.; Smith, Lorna J.
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A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (CF3)-Trp substituted analogs in different solvents
errBIOORGANIC & MEDICINAL CHEMISTRY
IF3
err2016-10-01
err4
errOAAI
errSmith, Lorna J.; Whitta, Georgia Rought; Dolenc, Jozica; Wang, Dongqi; van Gunsteren, Wilfred F.
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Flexible Boundaries for Multiresolution Solvation: An Algorithm for Spatial Multiscaling in Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-10-15
err19
PREAI
errSzklarczyk, Oliwia M.; Bieler, Noah S.; Huenenberger, Philippe H.; van Gunsteren, Wilfred F.
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On the use of a weak-coupling thermostat in replica-exchange molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2015-07-21
err10
PREAI
errLin, Zhixiong; van Gunsteren, Wilfred F.
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Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-06-23
err19
PREAI
errEichenberger, Andreas P.; Huang, Wei; Riniker, Sereina; van Gunsteren, Wilfred F.
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Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2015-05-27
err7
PREAI
errSzklarczyk, Oliwia M.; Arvaniti, Eirini; van Gunsteren, Wilfred F.
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Research Directions

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Co-authors
Cooperation Journals
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Andreas Plückthun
H-index: 112 · Papers: 723
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