Efficient Conformational Search Method for Peptides and Proteins: Monte Carlo Minimization with an Adaptive Bias
نویسندگان
چکیده
The energy function of a protein consists of a tremendous number of minima. Locating the global energy minimum (GEM), which corresponds to the native structure, is a severe problem in global optimization. The commonly used Monte Carlo minimization (MCM) method is based on a random selection of torsional angle values. We suggest selecting these values with biased probabilities depending on the increased structureenergy correlations as the GEM is approached during the search. Our method applied to models of the 5-residue peptide Leu-enkephalin finds the GEM ∼2.7 faster than MCM.
منابع مشابه
Conformational search of peptides and proteins: Monte Carlo minimization with an adaptive bias method applied to the heptapeptide deltorphin
The energy function of a protein consists of a tremendous number of minima. Locating the global energy minimum (GEM) structure, which corresponds approximately to the native structure, is a severe problem in global optimization. Recently we have proposed a conformational search technique based on the Monte Carlo minimization (MCM) method of Li and Scheraga, where trial dihedral angles are not s...
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