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

2005; IOS Press; Volume: 5; Issue: 4 Linguagem: Inglês

10.3233/isb-00196

1434-3207

Arun Prasad Pandurangan, K. Vengadesan, N. Gautham,

Chemical Synthesis and Analysis

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.