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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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| 出版年: | PLoS One |
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| 主要な著者: | , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Public Library of Science
2020
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| 主題: | |
| オンライン･アクセス: | 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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