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Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge
Free energy drives a wide range of molecular processes such as solvation, binding, chemical reactions and conformational change. Given the central importance of binding, a wide range of methods exist to calculate it, whether based on scoring functions, machine-learning, classical or electronic struc...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8367938/ https://www.ncbi.nlm.nih.gov/pubmed/34264476 http://dx.doi.org/10.1007/s10822-021-00406-5 |