Free energy simulation of helical transitions. Issue 8 (5th November 2012)

• Record Type: Journal Article
• Authors: Ma, Ning; Chung, Ying‐Hua; van der Vaart, Arjan
• Is Part Of: Journal of computational chemistry. Volume 34:Issue 8(2013)
• Page Start: 640
• Page End: 645
• Publication Date: 2012-11-05
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23174
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>An umbrella sampling method for the calculation of free energies for helical transitions is presented. The method biases structures toward helices of a desired radius and pitch. Although computationally complex, the method has negligible overhead in actual applications. To illustrate the method, calculations of the helical free energy landscape of several peptides are presented for both the CHARMM and the AMBER force fields. © 2012 Wiley Periodicals, Inc.</p> </abstract>