โ Scribed by Junmei Wang; Tingjun Hou; Lirong Chen; Xiaojie Xu
No coin nor oath required. For personal study only.
In this paper, genetic algorithm GA was used to both sample the conformational spaces and thoroughly search the global conformations of peptides. d-conotoxin PVIA, a peptide of 29 amino acids, was used to test our procedure. The results indicated that this procedure could not only successfully explore a set of the conformational spaces using a hybrid Monte Carlo simulationsrGA minimization but also find the global conformations for most of peptides using pure GA minimization.
๐ SIMILAR VOLUMES
A hybrid conformational search algorithm (DMC) is described that combines a modified form of molecular dynamics with Metropolis Monte Carlo sampling, using the COSMIC(9O) force field. Trial configurations are generated by short bursts of high-temperature dynamics in which the initial kinetic energy
The Monte Carlo simulated annealing method was effectively used to predict the three-dimensional structure of the carbohydrate part of two glycoproteins: 1 vsg and 2 fbj from a protein data bank, utilizing a soft-sphere potential. The result was compared both to the crystal structure and to the stru
## SYNOPSIS The solution structure of the photodimer cis,syn-dUp [ ] d T is derived with the aid of the genetic algorithm. The conformational space available for the molecule is sampled efficiently using the computer program DENISE and tested against a set of constraints available from nmr experim
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