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

In Silico Biol

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

Published: March 2006

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.

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