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Calculation of Molecular Dynamics for Peptides in Dimethyl Sulfoxide: Elimination of Vacuum Effects
Author(s) -
Kurz Michael,
Mierke Dale F.,
Kessler Horst
Publication year - 1992
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199202101
Subject(s) - dimethyl sulfoxide , molecular dynamics , solvent , sulfoxide , peptide , chemistry , dynamics (music) , computational chemistry , cyclic peptide , chemical physics , organic chemistry , physics , biochemistry , acoustics
The γ turns not found experimentally in cyclic hexapeptides are also not found in molecular dynamics (MD) simulations if the calculations take the surrounding solvent into consideration. In this report the structures obtained from simulations conducted for the peptide in vacuum were used in subsequent simulations with dimethyl sulfoxide as the solvent. The two γ turns originally obtained disappeared, and only the experimentally proven β turns remained. These results show that the solvent must be explicitly included in MD simulations of peptide conformations in solutions.