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Evolution of physics-based methodology for exploring the conformational energy landscape of proteins

✍ Scribed by Harold A. Scheraga; Jaroslaw Pillardy; Adam Liwo; Jooyoung Lee; Cezary Czaplewski; Daniel R. Ripoll; William J. Wedemeyer; Yelena A. Arnautova

Publisher: John Wiley and Sons
Year: 2001
Tongue: English
Weight: 111 KB
Volume: 23
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.1154

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✦ Synopsis

Abstract

The evolution of our physics‐based computational methods for determining protein conformation without the introduction of secondary‐structure predictions, homology modeling, threading, or fragment coupling is described. Initial use of a hard‐sphere potential captured much of the structural properties of polypeptide chains, and subsequent more refined force fields, together with efficient methods of global optimization provide indications that progress is being made toward an understanding of the interresidue interactions that underlie protein folding. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 28–34, 2002

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