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Molecular mechanics (MM2) calculations on peptides and on the protein Crambin using the CYBER 205

1989; Wiley; Volume: 10; Issue: 4 Linguagem: Inglês

10.1002/jcc.540100408

1096-987X

Jenn‐Huei Lii, Steven L. Gallion, Charles F. Bender, Håkan Wikström, Norman L. Allinger, Kenneth M. Flurchick, Martha M. Teeter,

Enzyme Structure and Function

Abstract 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.