Free energy along drug-protein binding pathways interactively sampled in virtual reality
Free energy along drug-protein binding pathways interactively sampled in virtual reality
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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Contents
We describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological processes at the molecular level. We refer to this combined approach as iMD-VR-FE. Stage one involves using a state-of-the-art iMD-VR framework to generate a diverse range o...
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Full title
Free energy along drug-protein binding pathways interactively sampled in virtual reality
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TN_cdi_proquest_journals_2896060784
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2896060784
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E-ISSN
2331-8422
DOI
10.48550/arxiv.2311.17925
