Accurate Calculation of Barnase and SNase Folding Energetics Using Short Molecular Dynamics Simulations and an Atomistic Model of the Unfolded Ensemble: Evaluation of Force Fields and Water Models
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DOI: 10.1021/acs.jcim.9b00430
Abstract: As proteins perform most cellular functions, quantitative understanding of protein energetics is required to gain control of biological phenomena. Accurate models of native proteins can be obtained experimentally but the lack of equally fine models… read more here.
Keywords: folding energetics; unfolded ensemble; molecular dynamics; calculation ... See more keywords