- Communication -

Volume 5

Full article

MOLS - A program to explore the potential energy surface of a peptide and locate its low energy conformations

Pandurangan Arun Prasad, Krishnan Vengadesan and Namasivayam Gautham*

Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai - 600 025, India

^* Corresponding author; Email: gautham@unom.ac.in, crystal@giasmd01.vsnl.net.in


Edited by E. Wingender; received April 27, 2005; revised June 03, 2005; accepted June 05, 2005; published June 18, 2005

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