Conformational Features and Hydration Dynamics of Proteins in Cosolvents: A Perspective from Computational Approaches
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DOI: 10.1021/acsomega.2c08009
Abstract: The importance of solvent in stabilizing protein structures has long been recognized. Water is the common solvent for proteins, and hydration is elemental in governing protein stability, flexibility, and function through various interactions. The addition… read more here.
Keywords: dynamics proteins; computational approaches; protein; hydration dynamics ... See more keywords
The Val34Met, Thr164Ile and Ser220Cys Polymorphisms of the β2-Adrenergic Receptor and Their Consequences on the Receptor Conformational Features: A Molecular Dynamics Simulation Study
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DOI: 10.3390/ijms23105449
Abstract: The gene encoding the β2-adrenergic receptor (β2-AR) is polymorphic, which results in possible differences in a primary structure of this protein. It has been shown that certain types of polymorphisms are correlated with some clinical… read more here.
Keywords: molecular dynamics; adrenergic receptor; thr164ile ser220cys; val34met thr164ile ... See more keywords
Structural, Electronic, Reactivity, and Conformational Features of 2,5,5-Trimethyl-1,3,2-diheterophosphinane-2-sulfide, and Its Derivatives: DFT, MEP, and NBO Calculations
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27134011
Abstract: In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivatives (X = O (compound 1), S… read more here.
Keywords: electronic reactivity; reactivity conformational; structural electronic; features trimethyl ... See more keywords