Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning

[Image: see text] Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polar...

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Detalles Bibliográficos
Autores principales: Cole, Daniel J., Vilseck, Jonah Z., Tirado-Rives, Julian, Payne, Mike C., Jorgensen, William L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4864407/
https://www.ncbi.nlm.nih.gov/pubmed/27057643
http://dx.doi.org/10.1021/acs.jctc.6b00027

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4864407/
https://www.ncbi.nlm.nih.gov/pubmed/27057643
http://dx.doi.org/10.1021/acs.jctc.6b00027

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