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

Pandurangan Arun Prasad; Krishnan Vengadesan; Namasivayam Gautham

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

In Silico Biol. 2005;5(4):401-5.

Authors

Pandurangan Arun Prasad¹, Krishnan Vengadesan, Namasivayam Gautham

Affiliation

¹ Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai - 600 025, India.

PMID: 16268784

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Algorithms
Peptides / chemistry*
Peptides / genetics
Software*
User-Computer Interface

Substances

Peptides