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• W4387329007 abstract "The cell is a crowded space where large biomolecules and metabolites are in continuous motion. Great strides have been made in in vitro studies of protein dynamics, folding, and protein–protein interactions, and much new data are emerging of how they differ in the cell. In this Perspective, we highlight the current progress in atomistic modeling of in-cell environments, both bacteria and mammals, with emphasis on classical all-atom molecular dynamics simulations. These simulations have been recently used to capture and characterize functional and non-functional protein–protein interactions, protein folding dynamics of small proteins with varied topologies, and dynamics of metabolites. We further discuss the challenges and efforts for updating modern force fields critical to the progress of cellular environment simulations. We also briefly summarize developments in relevant state-of-the-art experimental techniques. As computational and experimental methodologies continue to progress and produce more directly comparable data, we are poised to capture the complex atomistic picture of the cell." @default.
• W4387329007 created "2023-10-05" @default.
• W4387329007 creator A5004727039 @default.
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• W4387329007 date "2023-10-04" @default.
• W4387329007 modified "2023-10-10" @default.
• W4387329007 title "In-Cell Dynamics: The Next Focus of All-Atom Simulations" @default.
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• W4387329007 doi "https://doi.org/10.1021/acs.jpcb.3c05166" @default.
• W4387329007 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37793083" @default.
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