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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2013
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| 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 |