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5 results on '"Huber, J.Gaspard"'

1. Influence of artificial periodicity and ionic strength in molecular dynamics simulations of charged biomolecules employing lattice-sum methods

Author

Kastenholz, Mika A., Hunenberger, Philippe H., Huber, J.Gaspard, Berthault, Patrick, and Desvaux, Herve

Subjects
Chemistry, Physical and theoretical -- Research, Molecular dynamics -- Influence, Biomolecules -- Structure, Biomolecules -- Thermal properties, Biomolecules -- Atomic properties, Chemicals, plastics and rubber industries
Abstract

A study is conducted to examine the nature and magnitude of periodicity-induced artifacts arising from the use of lattice-sum algorithms in simulations of charged biomolecules at different ionic strengths and temperatures. The results indicate that for the systems considered, artificial periodicity induces a nonneglible free-energy bias in the sampled ensembles, but this energetical bias results in no major structural perbutation.

Published
2004

2. Dynamics of xenon inside hydrophobic cavities as probed by NMR relaxation of dissolved laser-polarized xenon

Author

Dubois, Lionel, Parres, Sandra, Huber, J.Gaspard, Berthault, Patrick, and Desvaux, Herve

Subjects
Chemistry, Physical and theoretical -- Research, Hydrophobic effect -- Research, Xenon -- Magnetic properties, Xenon -- Research, Xenon -- Chemical properties, Chemicals, plastics and rubber industries
Abstract

Longitudinal relaxation times T(sub 1) of laser-polarized xenon in water solutions containing alpha-cylodextrin and wheat nonspecific lipid transfer protein are measured. It reveals that even with an atom of high polarizability, such as xenon, the van der Waals energy is not sufficiently predominant to avoid large amplitude motions of an apolar guest around its average sites.

Published
2004

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