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-...

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Detalles Bibliográficos
Autores principales: Deeks, Helen M., Zinovjev, Kirill, Barnoud, Jonathan, Mulholland, Adrian J., van der Kamp, Marc W., Glowacki, David R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
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

Internet

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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