Exploring ligand binding pathways on proteins using hypersound-accelerated molecular dynamics
Sign Up to like & getrecommendations! Published in 2021 at "Nature Communications"
DOI: 10.1038/s41467-021-23157-1
Abstract: Capturing the dynamic processes of biomolecular systems in atomistic detail remains difficult despite recent experimental advances. Although molecular dynamics (MD) techniques enable atomic-level observations, simulations of “slow” biomolecular processes (with timescales longer than submilliseconds) are… read more here.
Keywords: molecular dynamics; ligand binding; binding; exploring ligand ... See more keywords
Decoding Dissociation Pathways of Ligands in Prolyl Oligopeptidase
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DOI: 10.1039/d5cp02804c
Abstract: Neurodegenerative diseases, such as Alzheimer's and Parkinson's, pose a growing global health burden. Prolyl oligopeptidase (PREP) has emerged as a potential therapeutic target in these diseases. Recent studies have shown that direct interaction between PREP… read more here.
Keywords: prolyl oligopeptidase; dissociation pathways; decoding dissociation; binding pathways ... See more keywords
Folding-upon-binding pathways of an intrinsically disordered protein from a deep Markov state model
Sign Up to like & getrecommendations! Published in 2024 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2313360121
Abstract: Significance The biological functions of intrinsically disordered proteins are often mediated by sequence segments that fold into stable structures upon binding a structured partner protein. The molecular mechanisms by which disordered proteins recognize and bind… read more here.
Keywords: folding upon; intrinsically disordered; markov state; binding pathways ... See more keywords