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Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand Sampling
[Image: see text] Fast and accurate biomolecular free energy estimation has been a significant interest for decades, and with recent advances in computer hardware, interest in new method development in this field has even grown. Thorough configurational state sampling using molecular dynamics (MD) s...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9709919/ https://www.ncbi.nlm.nih.gov/pubmed/36282990 http://dx.doi.org/10.1021/acs.jcim.2c00278 |