MOLS – A Program to Explore the Potential Energy Surface of a Peptide and Locate Its Low Energy Conformations

Article type: Research Article

Authors: Prasad, Pandurangan Arun | Vengadesan, Krishnan | Gautham, Namasivayam

Affiliations: Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai – 600 025, India

Note: [] Corresponding author. Tel.: +91 44 2 235 1367; +91 44 2 230 0122; Fax: +1 44 230 2494; E-mails: [email protected]; [email protected]

Abstract: We describe a computer program that uses mutually orthogonal Latin squares (MOLS) to perform an efficient and exhaustive conformational search of the multi-dimensional potential energy hypersurface of an oligopeptide, and locate all its low energy conformations. The software package has been developed with a user-friendly graphical interface using the Fast Light Tool Kit (FLTK) – a cross platform C++ toolkit.

Keywords: Peptide structure prediction, mutually orthogonal Latin squares (MOLS), low energy conformations, potential energy hypersurface

Journal: In Silico Biology, vol. 5, no. 4, pp. 401-405, 2005