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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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| Publicado no: | PLoS One |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Public Library of Science
2020
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| Assuntos: | |
| Acesso em linha: | 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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