Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations - Archive ouverte HAL
Article Dans Une Revue Journal de Chimie Physique et de Physico-Chimie Biologique Année : 1991

Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations

Résumé

The internal dynamics of L-alanine in the crystal environment were investigated using molecular dynamics simulations and normal mode calculations. Detailed results are presented for the rotational motion of the methyl and ammonium groups. The rotational barriers and librational frequencies are found to be significantly higher in the crystal than in the isolated molecule. Librational power spectra, calculated from the molecular dynamics simulations by Fourier transformation of the velocity autocorrelation function agree well with the forms and frequencies of the normal modes if the periodic box size used is large enough to avoid unphysical correlations.

Dates et versions

hal-02156196 , version 1 (14-06-2019)

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Citer

J Garen, M.J Field, G. Kneller, M. Karplus, J Smith. Torsional motions of methyl and ammonium groups in the L-alanine crystal : a comparison of molecular dynamics and normal mode calculations. Journal de Chimie Physique et de Physico-Chimie Biologique, 1991, 88, pp.2587-2596. ⟨10.1051/jcp/1991882587⟩. ⟨hal-02156196⟩

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