+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

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



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



Journal of Chemical Theory and Computation 8(8): 2553-2558



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.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 058076684

Download citation: RISBibTeXText

PMID: 26592101

DOI: 10.1021/ct300203w


Related references

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field. Journal of Chemical Theory and Computation 6(5): 1509-1519, 2010

Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field. Journal of Computer-Aided Molecular Design 28(3): 265-276, 2014

Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field. Journal of Computer-Aided Molecular Design 26(5): 635-645, 2012

Prediction of Solvation Free Energies with Thermodynamic Integration Using the General Amber Force Field. Journal of Chemical Theory and Computation 10(8): 3570-3577, 2014

Accuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC. Journal of Chemical Theory and Computation 13(5): 1911-1923, 2017

Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field. Journal of Computational Chemistry 24(15): 1930-1935, 2003

Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues. Journal of Computational Chemistry 28(3): 689-697, 2007

An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation. Science 256(5054): 213-217, 1992

Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field. Journal of Computational Chemistry 37(32): 2749-2758, 2016

Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton. Journal of Physical Chemistry. B 110(32): 16066-16081, 2006

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models. Journal of Computer-Aided Molecular Design 24(4): 317-333, 2010

Development of a methodology to compute solvation free energies on the basis of the theory of energy representation for solutions represented with a polarizable force field. Journal of Chemical Physics 137(21): 214503, 2012

Implicit solvation in the self-consistent mean field theory method: sidechain modelling and prediction of folding free energies of protein mutants. Journal of Computer-Aided Molecular Design 15(8): 721-740, 2001

Absolute binding free energies for the SAMPL6 cucurbit[8]uril host-guest challenge via the AMOEBA polarizable force field. Journal of Computer-Aided Molecular Design 32(10): 1087-1095, 2018

Protein Structure Prediction with a Combined Solvation Free Energy-Molecular Mechanics Force Field. Molecular Simulation 10(2-6): 121-149, 1993