MOLS--a program to explore the potential energy surface of a peptide and locate its low energy conformations |
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| Authors: | Prasad Pandurangan Arun Vengadesan Krishnan Gautham Namasivayam |
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| Institution: | Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai - 600 025, India. |
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| 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. |
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