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.

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Proton transfer in nanoconfined polar solvents. II. Adiabatic proton transfer dynamics

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The vibrationally adiabatic mixed quantum-classical molecular dynamics simulations of a model phenol-amine proton transfer reaction in a nanoconfined methyl chloride solvent is presented. The results show that the reaction free energies decrease, and the rate constants increase as the cavity is made larger.

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Umbrella sampling of solute vibrational line shifts in mixed quantum-classical molecular dynamics simulations

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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.

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