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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Udgivet i:PLoS One
Main Authors: Deeks, Helen M., Walters, Rebecca K., Hare, Stephanie R., O’Connor, Michael B., Mulholland, Adrian J., Glowacki, David R.
Format: Artigo
Sprog:Inglês
Udgivet: Public Library of Science 2020
Fag:
Research Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7065745/
https://ncbi.nlm.nih.gov/pubmed/32160194
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0228461
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