Sign up & Download
Sign in

Classical and quantum conformational analysis using Generalized Genetic Algorithm

by M MORET, P PASCUTTI, P BISCH, M MUNDIM, K MUNDIM
Physica A: Statistical Mechanics and its Applications ()

Abstract

Recently the Generalized Genetic Algorithm has been proposed, based on genetic algorithms and Tsallis statistics. Here, we study molecular preferences of the simple molecules and polypeptides by coupling the Generalized Genetic Algorithm and both a classical force field and a semi-empirical quantum mechanics procedure. The main characteristics of this stochastic algorithm is the capability to find the greatest number of minima for a given energy in an N-dimensional hyper-surface supplying information about the visiting rates for each one of the conformational structures. The main advantage of this method over other global optimization procedures is that this approach provides additional information about visiting frequency of all local and global minima. These characteristics may provide the populations of each conformation without using the (quantum or classical) Monte Carlo procedure.

Cite this document (BETA)

Available from linkinghub.elsevier.com
Page 1
hidden
Page 2
hidden

Readership Statistics

2 Readers on Mendeley
by Discipline
 
by Academic Status
 
50% Post Doc
 
50% Ph.D. Student

Sign up today - FREE

Mendeley saves you time finding and organizing research. Learn more

  • All your research in one place
  • Add and import papers easily
  • Access it anywhere, anytime

Start using Mendeley in seconds!

Already have an account? Sign in