Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

Citations Over TimeTop 10% of 2012 papers

Abstract

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 with OPLS_2005 show significant improvements.

Related Papers

• → Optimization of the OPLS-AA Force Field for Long Hydrocarbons(2012)631 cited
• → A molecular dynamics study of liquid aliphatic alcohols: simulation of density and self-diffusion coefficient using a modified OPLS force field(2013)57 cited
• → Optimized all-atom force field for alkynes within the OPLS-AA framework(2021)15 cited
• → Optimisation of OPLS–UA force-field parameters for protein systems using protein data bank(2010)14 cited
• → Condensed phase properties of n-pentadecane emerging from application of biomolecular force fields(2020)4 cited