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Solvent model
Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model
FORCE FIELDS for PROTEIN SIMULATIONS by JAY W. PONDER
Biomolecularelectrostaticsandsol
Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
Arxiv:1809.04152V1 [Physics.Chem-Ph] 11 Sep 2018
Thomas W. Shattuck Department of Chemistry Colby College Waterville, Maine 04901 2
Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections
Predicting Pka for Proteins Using COSMO-RS
A Black-Box Explicit Solvation Protocol for Calculation of Redox Potentials
Solvent Effects in Quantum Chemical-Based Methods : I
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Improving Performance of the SMD Solvation Model: Bondi Radii Improve Predicted Aqueous Solvation Free Energies of Ions and Pka Values of Thiols
Comparing Solvent Models for Molecular Dynamics of Protein
Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models Franziska Hoffgaard, Jochen Heil, and Stefan M
Computational Chemistry Study of Solvents for Carbon Dioxide Absorption
Implementation and Testing of Stable, Fast Implicit Solvation in Molecular Dynamics Using the Smooth-Permittivity Finite Difference Poisson–Boltzmann Method
Quantum Molecular Dynamics Code
Density Functional Theory Calculations on Entire Proteins for Free Energies of Binding: Application to a Model Polar Binding Site Stephen J
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Predicting Pka for Proteins Using COSMO-RS
Quantum Chemical Microsolvation by Automated Water Placement
Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors
Polarizable Force Fields for Biomolecular Simulations
A Review of Methods for the Calculation of Solution Free Energies and the Modelling Cite This: Phys