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Solvated Ensemble Averaging in the Calculation of Partial Atomic Charges
In the calculation of partial atomic charges, for use in molecular mechanics or dynamics simulations, it is common practice to select only a single conformation for the molecule of interest. For molecules that contain rotatable bonds, it is preferable to compute the charges from several relevant con...
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| Autores principales: | , , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2001
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1986576/ https://ncbi.nlm.nih.gov/pubmed/17882310 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.1072 |
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