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...

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Detalles Bibliográficos
Autores principales: Khalak, Yuriy, Tresadern, Gary, de Groot, Bert L., Gapsys, Vytautas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Article
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

Internet

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

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