Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes that separate bound and unbound states require extensive sampling that consumes significant computational resources. Here, we describe the use of interactive molecular dynamics in virtual reality (iMD-VR) as an acc...

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Detalles Bibliográficos
Autores principales: Deeks, Helen M., Walters, Rebecca K., Hare, Stephanie R., O’Connor, Michael B., Mulholland, Adrian J., Glowacki, David R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7065745/
https://www.ncbi.nlm.nih.gov/pubmed/32160194
http://dx.doi.org/10.1371/journal.pone.0228461

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