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Calculating binding free energies of host-guest systems using AMOEBA polarizable force field
Molecular recognition is of paramount interest in many applications. Here we investigate a series of host-guest systems previously used in the SAMPL4 blind challenge by using molecular simualtions and the AMOEBA polarizable force field. The free energy results computed by Bennett’s acceptance ratio...
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| Publicado no: | Phys Chem Chem Phys |
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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/PMC5102783/ https://ncbi.nlm.nih.gov/pubmed/27254477 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6cp02509a |
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