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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Detalles Bibliográficos
Autores principales: Paul, Fabian, Wehmeyer, Christoph, Abualrous, Esam T., Wu, Hao, Crabtree, Michael D., Schöneberg, Johannes, Clarke, Jane, Freund, Christian, Weikl, Thomas R., Noé, Frank
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5653669/
https://www.ncbi.nlm.nih.gov/pubmed/29062047
http://dx.doi.org/10.1038/s41467-017-01163-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5653669/
https://www.ncbi.nlm.nih.gov/pubmed/29062047
http://dx.doi.org/10.1038/s41467-017-01163-6

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