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2010 ; 2
(4
): 169-179
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MOLS sampling and its applications in structural biophysics
#MMPMID28510038
Ramya L
; Nehru Viji S
; Arun Prasad P
; Kanagasabai V
; Gautham N
Biophys Rev
2010[Dec]; 2
(4
): 169-179
PMID28510038
show ga
This review describes the MOLS method and its applications. This computational
method has been developed in our laboratory primarily to explore the
conformational space of small peptides and identify features of interest,
particularly the minima, i.e., the low energy conformations. A systematic
"brute-force" search through the vast conformational space for such features
faces the insurmountable problem of combinatorial explosion, whilst other
techniques, e.g., Monte Carlo searches, are somewhat limited in their region of
exploration and may be considered inexhaustive. The MOLS method, on the other
hand, uses a sampling technique commonly employed in experimental design theory
to identify a small sample of the conformational space that nevertheless retains
information about the entire space. The information is extracted using a
technique that is a variant of the self-consistent mean field technique, which
has been used to identify, for example, the optimal set of side-chain
conformations in a protein. Applications of the MOLS method to understand peptide
structure, predict the structures of loops in proteins, predict three-dimensional
structures of small proteins, and arrive at the best conformation, orientation,
and positions of a small molecule ligand in a protein receptor site have all
yielded satisfactory results.