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Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method

A recently-developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set and for twelve small molecules. First, free ene...

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Bibliografiska uppgifter
I publikationen:J Chem Theory Comput
Huvudupphovsmän: König, Gerhard, Mei, Ye, Pickard, Frank C., Simmonett, Andrew C., Miller, Benjamin T., Herbert, John M., Woodcock, H. Lee, Brooks, Bernard R., Shao, Yihan
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2015
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Article
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC5266607/
https://ncbi.nlm.nih.gov/pubmed/26613419
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00874
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