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Molecular mechanics (MM2) calculations on peptides and on the protein Crambin using the CYBER 205
Author(s) -
Lii JennHuei,
Gallion Steven,
Bender Charles,
Wikström Håkan,
Allinger Norman L.,
Flurchick Kenneth M.,
Teeter M. M.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100408
Subject(s) - molecular mechanics , energy minimization , chemistry , force field (fiction) , crystal structure , crystallography , high resolution , crystal (programming language) , computational chemistry , molecular dynamics , physics , computer science , quantum mechanics , remote sensing , geology , programming language
The MM2 potential functions for amides and peptides have been further extended by examining the experimental crystal structures for cyclo‐(‐Ala‐Ala‐Gly‐Gly‐Ala‐Gly‐), I, and cyclo‐(‐Ala‐Ala‐Gly‐Ala‐Gly‐Gly‐), II. The force field obtained was then applied to a study of the structure of the hydrophobic protein Crambin, for which a high resolution crystal structure is available. The energy minimization was carried out using a version of MM2 adapted to the CYBER 205.