MOLS--a program to explore the potential energy surface of a peptide and locate its low energy conformations.
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.
Prasad
Pandurangan Arun
PA
Department of Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai - 600 025, India.
Vengadesan
Krishnan
K
Gautham
Namasivayam
N
D000465:Algorithms; D010455:Peptides / Q000737:chemistry* / Q000235:genetics; D012984:Software; D014584:User-Computer Interface
D010455:Peptides