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Free energy along drug-protein binding pathways interactively sampled in virtual reality
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-...
Autores principales: | Deeks, Helen M., Zinovjev, Kirill, Barnoud, Jonathan, Mulholland, Adrian J., van der Kamp, Marc W., Glowacki, David R. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10551034/ https://www.ncbi.nlm.nih.gov/pubmed/37794083 http://dx.doi.org/10.1038/s41598-023-43523-x |
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