کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
978707 933300 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Classical and quantum conformational analysis using Generalized Genetic Algorithm
موضوعات مرتبط
مهندسی و علوم پایه ریاضیات فیزیک ریاضی
پیش نمایش صفحه اول مقاله
Classical and quantum conformational analysis using Generalized Genetic Algorithm
چکیده انگلیسی

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 NN-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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica A: Statistical Mechanics and its Applications - Volume 363, Issue 2, 1 May 2006, Pages 260–268
نویسندگان
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