Peptide-TiO(sub 2) surface interaction in solution by ab initio and molecular dynamics simulations
Article Abstract:
Ab initio periodic calculations and classical molecular dynamics (MD) simulations were performed to investigate the adsorption mode of alanine and a number of short peptides. By comparison with ab initio calculations, it is shown that MD simulations of reasonable durable describes the main characteristics of the peptide-TiO(sub 2) surface interaction in solution, at least on a short time scale.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Umbrella sampling of solute vibrational line shifts in mixed quantum-classical molecular dynamics simulations
Article Abstract:
An umbrella approach is described for vibrational frequency line shifts. This method has allowed for the efficient sampling of the solvent configurations corresponding to frequency shifts of a solute in mixed quantum-classical simulations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
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