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Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software
In the current work we report on our participation in the SAMPL7 challenge calculating absolute free energies of the host–guest systems, where 2 guest molecules were probed against 9 hosts-cyclodextrin and its derivatives. Our submission was based on the non-equilibrium free energy calculation proto...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7862541/ https://www.ncbi.nlm.nih.gov/pubmed/33230742 http://dx.doi.org/10.1007/s10822-020-00359-1 |