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On the use of interaction energies in QM/MM free energy simulations
The use of the most accurate (i.e., QM or QM/MM) levels of theory for free energy simulations (FES) is typically not possible. Primarily, this is because the computational cost associated with the extensive configurational sampling needed for converging FES is prohibitive. To ensure the feasibility...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6745021/ https://ncbi.nlm.nih.gov/pubmed/31142113 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00084 |
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