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
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.