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Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemes
MATCH, an Atom-Typing Toolset for Molecular Mechanics Force Fields, was recently developed in our lab. Here, we assess the ability of MATCH-generated parameters and partial atomic charges to reproduce experimental absolute hydration free energies for a series of 457 small neutral molecules in GBMV2,...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4402937/ https://ncbi.nlm.nih.gov/pubmed/23292859 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23199 |
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