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Parametrization of Halogen Bonds in the CHARMM General Force Field: Improved treatment of ligand-protein interactions
A halogen bond is a highly directional, non-covalent interaction between a halogen atom and another electronegative atom. It arises due to the formation of a small region of positive electrostatic potential opposite the covalent bond to the halogen, called the “sigma hole.” Empirical force fields in...
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| Publicado no: | Bioorg Med Chem |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5053860/ https://ncbi.nlm.nih.gov/pubmed/27353885 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bmc.2016.06.034 |
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