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Solvent effects on conformational stability of peptides: RISM analyses

✍ Scribed by Masahiro Kinoshita; Yuko Okamoto; Fumio Hirata

Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 502 KB
Volume: 90
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(01)00122-2

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✦ Synopsis

We describe features of our methodology for predicting tertiary suuctures (i.e., conformations) of proteins in solvent just fi'om the amino-acid sequences and molecular models for the solvent. The methodology, which is a combination of the Monte Carlo simulated annealing technique and the reference interaction site model theory, is illustr~ed for the small peptides, Met-enkephalin and Cpeptide. Important roles played by water are discussed, and the alcohol effects on peptide conformations are newly analyzed.

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