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
Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc04427g
Abstract: Sequence-encoded folding is the foundation of protein structure and is also possible in synthetic chains of artificial chemical composition. In natural proteins, the characteristics of the unfolded state are as important as those of the… read more here.
Keywords: state; folding energetics; unfolded state; protein mimetics ... See more keywords