Improving the prediction of absolute solvation free energies using the next generation OPLS force field

D Shivakumar, E Harder, W Damm… - Journal of chemical …, 2012 - ACS Publications
D Shivakumar, E Harder, W Damm, RA Friesner, W Sherman
Journal of chemical theory and computation, 2012ACS Publications
Explicit solvent molecular dynamics free energy perturbation simulations were performed to
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0,
the next generation OPLS force field, and compare the results with popular small molecule
force fields OPLS_2005, GAFF, and CHARMm-MSI. OPLS2. 0 produces the best
correlation with experimental data (R 2= 0.95, slope= 0.96) and the lowest average
unsigned errors (0.7 kcal/mol). Important classes of compounds that performed suboptimally …
Explicit solvent molecular dynamics free energy perturbation simulations were performed to predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2.0, the next generation OPLS force field, and compare the results with popular small molecule force fieldsOPLS_2005, GAFF, and CHARMm-MSI. OPLS2.0 produces the best correlation with experimental data (R2 = 0.95, slope = 0.96) and the lowest average unsigned errors (0.7 kcal/mol). Important classes of compounds that performed suboptimally with OPLS_2005 show significant improvements.
ACS Publications
以上显示的是最相近的搜索结果。 查看全部搜索结果