J. Cramer et al., Comparison of a Monte Carlo strategy with a combined DG/MDSA method for structure determination of bicyclic peptides, J MOL MODEL, 5(12), 1999, pp. 287-295
The MC simulation program MOCCA and the combined methods of Distance Geomet
ry and Molecular Dynamics are utilised for structural studies of four isome
rs of the bee venom toxin apamin. For the MC strategy the conformational sp
ace is reduced to torsional degrees of freedom. The study compares the effi
ciency of both simulation strategies for structure determination of bicycli
c peptides and examines the limits of the Monte Carlo method. MOCCA shows a
lower efficiency as compared to the combined methods of Distance Geometry
and Molecular Dynamics for the structure determination of the bicyclic isom
ers of apamin.