ISSN:
0948-5023
Keywords:
Keywords Apamin, Distance Geometry, MOCCA, Monte Carlo Simulation, Molecular Dynamics
;
Abbreviations DG, Distance Geometry; MDSA, Molecular Dynamic and Simulated Annealing; MC, Monte Carlo; NOE, Nuclear Overhauser Effect; CVFF, Consistent Valence Forcefield; Sec, selenocysteine; RMSD, Root Mean Square Deviation;
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The MC simulation program MOCCA and the combined methods of Distance Geometry and Molecular Dynamics are utilised for structural studies of four isomers of the bee venom toxin apamin. For the MC strategy the conformational space is reduced to torsional degrees of freedom. The study compares the efficiency of both simulation strategies for structure determination of bicyclic 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 isomers of apamin.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s0089490050287
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