Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of...

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Detalles Bibliográficos
Autores principales: Schauperl, Michael, Nerenberg, Paul S., Jang, Hyesu, Wang, Lee-Ping, Bayly, Christopher I., Mobley, David L., Gilson, Michael K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8204736/
https://www.ncbi.nlm.nih.gov/pubmed/34136662
http://dx.doi.org/10.1038/s42004-020-0291-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8204736/
https://www.ncbi.nlm.nih.gov/pubmed/34136662
http://dx.doi.org/10.1038/s42004-020-0291-4

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