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  • Title: Fast protein structure prediction using Monte Carlo simulations with modal moves.
    Author: Carnevali P, Tóth G, Toubassi G, Meshkat SN.
    Journal: J Am Chem Soc; 2003 Nov 26; 125(47):14244-5. PubMed ID: 14624550.
    Abstract:
    Using normal modes to generate torsion space moves in Monte Carlo simulations of peptides and proteins is not a new idea; nevertheless, despite its power it has not received widespread application. We show that such a "Modal Monte Carlo" approach is an efficient tool for ab initio predictions of small-protein structures. We apply this method to the Trp cage, a 20-residue polypeptide designed to fold rapidly into a structure that includes tertiary contacts, despite its short length. We achieve a high-quality ab initio structure prediction in about 2 orders of magnitude less computation time than state of the art molecular dynamics techniques.
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