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Combining molecular dynamics simulations and scoring method to computationally model ubiquitylated linker histones in chromatosomes

Authors: Kevin Sawade, et al. Abstract The chromatin in eukaryotic cells plays a fundamental role in all processes during a cell’s life cycle. This nucleoprotein is normally tightly packed but needs to be unpacked for expression and division. The linker histones are critical for such packaging processes and while most experimental and simulation works recognize…

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AI-Assisted chemical probe discovery for the understudied Calcium-Calmodulin Dependent Kinase, PNCK

Authors: Derek J. Essegian , et al. Citation: Essegian DJ, Chavez V, Khurshid R, Merchan JR, Schürer SC (2023) AI-Assisted chemical probe discovery for the understudied Calcium-Calmodulin Dependent Kinase, PNCK. PLoS Comput Biol 19(5): e1010263. https://doi.org/10.1371/journal.pcbi.1010263 Editor: Roland L. Dunbrack Jr., Fox Chase Cancer Center, UNITED STATES Received: May 31, 2022; Accepted: April 13, 2023;…

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Evolutionary trade-off and mutational bias could favor transcriptional over translational divergence within paralog pairs

Authors: Simon Aubé , et al. Citation: Aubé S, Nielly-Thibault L, Landry CR (2023) Evolutionary trade-off and mutational bias could favor transcriptional over translational divergence within paralog pairs. PLoS Genet 19(5): e1010756. https://doi.org/10.1371/journal.pgen.1010756 Editor: Justin C. Fay, University of Rochester, UNITED STATES Received: January 23, 2023; Accepted: April 21, 2023; Published: May 26, 2023 Copyright:…

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Binding pocket dynamics along the recovery stroke of human β-cardiac myosin

Authors: Fariha Akter, et al. Abstract The druggability of small-molecule binding sites can be significantly affected by protein motions and conformational changes. Ligand binding, protein dynamics and protein function have been shown to be closely interconnected in myosins. The breakthrough discovery of omecamtiv mecarbil (OM) has led to an increased interest in small molecules that…

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