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...

ver descrição completa

Na minha lista:
Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: König, Gerhard, Mei, Ye, Pickard, Frank C., Simmonett, Andrew C., Miller, Benjamin T., Herbert, John M., Woodcock, H. Lee, Brooks, Bernard R., Shao, Yihan
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Article
Acesso em linha: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
Tags: Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!

Registos relacionados