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Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

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...

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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Paul, Fabian, Wehmeyer, Christoph, Abualrous, Esam T., Wu, Hao, Crabtree, Michael D., Schöneberg, Johannes, Clarke, Jane, Freund, Christian, Weikl, Thomas R., Noé, Frank
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5653669/
https://ncbi.nlm.nih.gov/pubmed/29062047
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-017-01163-6
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