Monte-Carlo/simulated annealing algorithm

Details on how to perform the calculations are given in [18], Here, it shall be sufficient to roughly describe the procedure Conformational sampling is performed by an in-house Monte-Carlo/simulated annealing algorithm ]36], based on the MMFF94s ]37-38] forcefield as implemented in Sybyl ]39], Typically, the Fukui ffinctions of different conformers do not exhibit different features... 

Monte Carlo/simulated annealing (MC/SA) algorithm for sequential assignment in uniformly 13C, 15N-labeled proteins [137]. The two-dimensional (2D) NCACX and NCOCX spectra measured for the fibril samples of full-length Syrian hamster prion protein (residues 23-231) have been analyzed by the MC/SA protocol, from which it has been concluded that the fibril core is formed primarily in the region of residues 173-224 [54]. 

Direct Methods Direct-Space Techniques Patterson Methods Monte Carlo Simulated Annealing Genetic Algorithm Degree of Freedom Cost Function... 

Higher-dimensional problems, such as G > 2 or very flexible molecules, might require more efficient algorithms to provide complete sets of structures in a reasonable time. More sophisticated approaches that have been implemented include genetic algorithms,Monte Carlo simulated annealing and conformation-family Monte Carlo. These... 

Okamoto, Y. Tackling the multiple-minima problem in protein folding by Monte Carlo simulated annealing and generalized-ensemble algorithms. Int. J. Mod. Phys. C 1999, 10 (8), 1571-1582. 

In the present work, a Monte Carlo/Simulated Annealing rigid superposition algorithm was applied to six families of drug molecules, that is, elastase inhibitors, and ligands of endothiapepsins, trypsins, thermolysins, p38 MAP kinases, and rhinovirus, for which various alignment problems were reported in the literature. 

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