Abstract
Aromatic amino-acid residues and molecular groups containing delocalized π electrons systems are important entities which are involved into particular interactions in biological systems. Due to the computational dimensions, only empirical force fields can be used at the present time to study the dynamical properties of peptides or proteins. However, for the delocalized π electron systems, electronic exchanges and correlation effects have to be taken into account and one can then follow the changes in the dynamical properties (harmonic dynamics, molecular dynamics) induced by these effects.
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Derreumaux, P., Dauchez, M., Vergoten, G. (1993) The structure and vibrational frequencies of a series of alkanes using the SPASIBA force field, J.Mol.Struct. 295, 203–221.
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© 1995 Springer Science+Business Media Dordrecht
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Lagant, P., Vergoten, G. (1995). Changes in the Molecular Dynamics of Peptides Containing Aromatic Moities by Inclusion of the Correlation Effects Generated by Delocalized П Electron Systems. In: Merlin, J.C., Turrell, S., Huvenne, J.P. (eds) Spectroscopy of Biological Molecules. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0371-8_26
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DOI: https://doi.org/10.1007/978-94-011-0371-8_26
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-4166-9
Online ISBN: 978-94-011-0371-8
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