Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model
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DOI: 10.3390/polym13193311
Abstract: An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments… read more here.
Keywords: constant molecular; explicit solvation; amino acids; molecular dynamics ... See more keywords