Molecular dynamics simulations of the interaction between polyhydroxylated compounds and Lennard-Jones walls: preferential affinity/exclusion effects and their relevance for bioprotection

Autor: W. F. van Gunsteren, Ph.H. Hünenberger, Daan P. Geerke

Publikováno v: Molecular Simulation, 36(9), 708-728. Taylor and Francis Ltd.
Geerke, D P, Van Gunsteren, W F & Hünenberger, P H 2010, ' Molecular dynamics simulations of the interaction between polyhydroxylated compounds and Lennard-Jones walls: preferential affinity/exclusion effects and their relevance for bioprotection ', Molecular Simulation, vol. 36, no. 9, pp. 708-728 . https://doi.org/10.1080/08927021003752804

Molecular dynamics simulation is used to investigate the interaction of methanol (MET) and the polyhydroxylated cosolutes (CSLs) ethylene glycol (ETG), glycerol (GLY), glucose (GLU) and trehalose (TRH) in aqueous solution with the surface of rigid Le

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::718e56d2347e30b88447df9aa02757a7
https://doi.org/10.1080/08927021003752804

Switching the dipole moment for 5CB on and off

Autor: S. J. Picken, W. H. de Jeu, W. F. van Gunsteren, P. Th. van Duijnen

Publikováno v: Liquid Crystals. 33:1359-1371

A Commentary on the paper ”A molecular dynamics study of the nematic phase of 4‐n‐pentyl‐4′‐cyanobiphenyl„, by S. J. Picken, W. F. van Gunsteren, P. Th. van Duijnen and W. H. de Jeu. First published in Liquid Crystals, 6, 357‐371 (198

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https://doi.org/10.1080/02678290601119781

Molecular dynamics simulation of lipid bilayers with GROMOS96: Application of surface tension

Autor: Philippe H. Hünenberger, Alice Glättli, Indira Chandrasekhar, Dirk Bakowies, W. F. van Gunsteren, Cristina Silva Pereira

Publikováno v: Molecular Simulation. 31:543-548

The GROMOS96 force fields 45A3 and 53A5, when applied to dipalmitoylphosphatidylcholine (DPPC) membranes, have a tendency to result in a reduced area per lipid in constant pressure simulations. The application of surface tension is effective in incre

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https://doi.org/10.1080/08927020500134243

An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures

Autor: Daan P. Geerke, Nico F. A. van der Vegt, Chris Oostenbrink, W. F. van Gunsteren

Publikováno v: Geerke, D P, Oostenbrink, C, van der Vegt, N F A & van Gunsteren, W F 2004, ' An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures ', Journal of Physical Chemistry B, vol. 108, no. 4, pp. 1436-1445 . https://doi.org/10.1021/jp035034i
Scopus-Elsevier
Journal of Physical Chemistry B, 108(4), 1436-1445. American Chemical Society

An improved model for molecular dynamics simulations of liquid dimethyl sulfoxide (DMSO), compatible with the GROMOS96 force field, is presented. The new model was parametrized to reproduce the den...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0efc4a5c47480021cfc9768cf72b60b0
https://research.vu.nl/en/publications/abfd62d8-cc5f-4dd0-9426-0fc4cc69bbe6

Folding study of an Aib-rich peptide in DMSO by molecular dynamics simulations

Autor: Alan E. Mark, W. F. van Gunsteren, Stefano Mammi, Xavier Daura, Massimo Bellanda, Evaristo Peggion, Roland Bürgi

Publikováno v: The Journal of Peptide Research. 57:107-118

To evaluate the ability of molecular dynamics (MD) simulations using atomic force-fields to correctly predict stable folded conformations of a peptide in solution, we show results from MD simulations of the reversible folding of an octapeptide rich i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ffe646a2d1314042ebd32587982efaf5
https://doi.org/10.1034/j.1399-3011.2001.00793.x