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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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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , , , , , , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2015
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| Soggetti: | |
| Accesso online: | 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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