Improving the prediction of absolute solvation free energies using the next generation OPLS force field
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 …
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …
Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field
D Shivakumar, E Harder, W Damm… - … of chemical theory …, 2012 - pubmed.ncbi.nlm.nih.gov
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 …
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …
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 - europepmc.org
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 …
predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2. 0 …