期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 121, 期 39, 页码 9268-9273出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.7b06375
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资金
- NSERC
- Alberta Prion Research Institute
- Alzheimer Society of Alberta and Northwest Territories (Alberta Alzheimer Research Program grants) [ABIBS AARP 201500003, 201600005]
Molecular theory of solvation, a.k.a., three-dimensional reference interaction site model theory of solvation with Kovalenko-Hirata closure relation (3D-RISM-KH), is an accurate and fast theory predicting solvation free energy and structure. Here we report a benchmark study of n-octanol solvation free energy calculations using this theory. The choice of correct force field parameters is quintessential for the success of 3D-RISM theory, and we present a guideline to obtain them for n-octanol solvent. Our best prediction of the solvation free energy on a set of 205 small organic molecules supplemented with the so-called universal correction scheme yields relative mean unsigned error of 0.94 kcal/mol against the reported database. The best agreement is obtained with the united atom (UA) type force field parametrization of n-octanol with the van der Waals parameters of hydroxyl hydrogen reported by Kobryn et al.
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