Prediction of plasticization in a real biopolymer system (starch) using molecular dynamics simulations
نویسندگان
چکیده
منابع مشابه
Reproducible polypeptide folding and structure prediction using molecular dynamics simulations.
The folding of a polypeptide from an extended state to a well-defined conformation is studied using microsecond classical molecular dynamics (MD) simulations and replica exchange molecular dynamics (REMD) simulations in explicit solvent and in vacuo. It is shown that the solvated peptide folds many times in the REMD simulations but only a few times in the conventional simulations. From the fold...
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ژورنال
عنوان ژورنال: Materials & Design
سال: 2020
ISSN: 0264-1275
DOI: 10.1016/j.matdes.2019.108387