Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
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London: Nature Publishing Group UK
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English
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London: Nature Publishing Group UK
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Understanding and control of structures and rates involved in protein ligand binding are essential for drug design. Unfortunately, atomistic molecular dynamics (MD) simulations cannot directly sample the excessively long residence and rearrangement times of tightly binding complexes. Here we exploit the recently developed multi-ensemble Markov mode...
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Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
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TN_cdi_doaj_primary_oai_doaj_org_article_895ac415114440f59bd90dfcfa45a3b0
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_895ac415114440f59bd90dfcfa45a3b0
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ISSN
2041-1723
E-ISSN
2041-1723
DOI
10.1038/s41467-017-01163-6
