Robust and efficient implicit solvation model for fast semiempirical methods
… For hydration free energies of small molecules, GFN1-xTB(… explicitly solvated approaches,
with a mean absolute … with a mean absolute deviation of about 0.65 using GFN2-xTB(ALPB) …
with a mean absolute … with a mean absolute deviation of about 0.65 using GFN2-xTB(ALPB) …
Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect
… (73) As RESP charges are compatible with GAFF parameters, this traditional fixed-charge
model predicts the solvation free energies of small molecules pretty well. In the present study, …
model predicts the solvation free energies of small molecules pretty well. In the present study, …
[HTML][HTML] Accurate determination of solvation free energies of neutral organic compounds from first principles
L Pereyaslavets, G Kamath, O Butin, A Illarionov… - Nature …, 2022 - nature.com
… We compute the free energies of solvation for a diverse set of … absolute errors (MAE) of
hydration, cyclohexane solvation, … 6, and Supplementary methods (Comparison to Implicit solvent …
hydration, cyclohexane solvation, … 6, and Supplementary methods (Comparison to Implicit solvent …
Efficient quantum chemical calculation of structure ensembles and free energies for nonrigid molecules
… correction from energy to free energy at absolute temperature … benchmarks comprised
of smaller molecules. Of particular … be combined with available implicit solvation models (see …
of smaller molecules. Of particular … be combined with available implicit solvation models (see …
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
… , the solvation free energies of diverse sets of molecules. … -SCCS calculations as single-point
calculations using optimized … Absolute Error (MAE) for the prediction of solvation free …
calculations using optimized … Absolute Error (MAE) for the prediction of solvation free …
Prediction of solvation free energies of ionic solutes in neutral solvents
… not modeled explicitly, but it may be fitted implicitly into the … results for the calculation of
solvation free energies of ions … Nonetheless, the more important absolute deviations in this …
solvation free energies of ions … Nonetheless, the more important absolute deviations in this …
Advances in the calculation of binding free energies
A de Ruiter, C Oostenbrink - Current opinion in structural biology, 2020 - Elsevier
… showed a direct comparison of absolute binding free energy calculations and MM/PBSA …
Implicit Ligand Theory (ILT) uses an MD-generated ensemble of snapshots of the protein for …
Implicit Ligand Theory (ILT) uses an MD-generated ensemble of snapshots of the protein for …
Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations
… hydration free energy of the proton (“The proton’s absolute aqueous enthalpy and Gibbs …
solvation free energies and pK a values and compared results with those of a popular implicit …
solvation free energies and pK a values and compared results with those of a popular implicit …
[HTML][HTML] Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model
A Alibakhshi, B Hartke - Nature Communications, 2021 - nature.com
… solvation free energy can be generally divided into two main categories, namely explicit solvent
and implicit … for the same dataset and solvation free energy computations at B3LYP/6–31 …
and implicit … for the same dataset and solvation free energy computations at B3LYP/6–31 …
Meta-analysis reveals that absolute binding free-energy calculations approach chemical accuracy
H Fu, Y Zhou, X Jing, X Shao, W Cai - Journal of Medicinal …, 2022 - ACS Publications
… calculate absolute protein–ligand binding free energies remains … We also reveal the
importance of always using the latest … to an implicit solvent model in absolute binding free-energy …
importance of always using the latest … to an implicit solvent model in absolute binding free-energy …