Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning

[Image: see text] Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation...

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Detalles Bibliográficos
Autores principales: Lee, Louis P., Cole, Daniel J., Skylaris, Chris-Kriton, Jorgensen, William L., Payne, Mike C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3719162/
https://www.ncbi.nlm.nih.gov/pubmed/23894231
http://dx.doi.org/10.1021/ct400279d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3719162/
https://www.ncbi.nlm.nih.gov/pubmed/23894231
http://dx.doi.org/10.1021/ct400279d

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