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Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies
[Image: see text] In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating th...
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| Publicado no: | J Phys Chem A |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2014
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4353191/ https://ncbi.nlm.nih.gov/pubmed/25321186 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp5072296 |
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