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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Detalles Bibliográficos
Autores principales: Sodt, Alexander J., Mei, Ye, König, Gerhard, Tao, Peng, Steele, Ryan P., Brooks, Bernard R., Shao, Yihan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4353191/
https://www.ncbi.nlm.nih.gov/pubmed/25321186
http://dx.doi.org/10.1021/jp5072296

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4353191/
https://www.ncbi.nlm.nih.gov/pubmed/25321186
http://dx.doi.org/10.1021/jp5072296

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