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- W2080212663 abstract "A quantum-classical description of the amide I vibrational spectrum of peptides in aqueous solution is given, which is concerned with the effects of nonadiabatic couplings between vibrational eigenstates. It consists of a classical molecular dynamics simulation of the conformational distribution of the system, density functional theory calculations of the conformation-dependent and solvent-induced frequency fluctuations, and a semiclassical description of the vibrational line shapes. The study shows that the adiabatic approximation usually employed in semiclassical line shape theory is generally not valid, because it assumes a time scale separation between the dynamics of the amide I mode (with a period of ≈20 fs) and the motion of the solvent and the peptide (which also exhibits sub-100 fs dynamics). A practical and general computational scheme is presented, which allows for the calculation of spectroscopic response functions by directly solving the nonadiabatically coupled time-dependent Schrödinger equation. Adopting trialanine and heptaalanine as representative examples, it is shown that nonadiabatic interactions may considerably change the overall shape as well as local details of the amide I spectrum." @default.
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- W2080212663 date "2008-05-01" @default.
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- W2080212663 title "Nonadiabatic vibrational dynamics and spectroscopy of peptides: A quantum-classical description" @default.
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- W2080212663 doi "https://doi.org/10.1016/j.chemphys.2007.10.034" @default.
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