Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents.
Zhang J, Zhang H, Wu T, Wang Q, van der Spoel D.
Zhang J, et al. Among authors: zhang h.
J Chem Theory Comput. 2017 Mar 14;13(3):1034-1043. doi: 10.1021/acs.jctc.7b00169. Epub 2017 Mar 6.
J Chem Theory Comput. 2017.
PMID: 28245118
We compared the results calculated with four generalized Born (GB) models (GB(Still), GB(HCT), GB(OBC)I, and GB(OBC)II), the Poisson-Boltzmann (PB) model, and the density-based solvent model SMD with previous solvation free energy calculations (Zhang et al. J. Chem. …
We compared the results calculated with four generalized Born (GB) models (GB(Still), GB(HCT), GB(OBC)I, and GB(OBC)II), the Poisson-Boltzma …