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Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2005, Volume 1, Issue 6, pp. 1133 - 1152
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2017, Volume 121, Issue 27, pp. 6538 - 6548
.... The variational implicit solvent method (VISM) is a theoretical tool currently developed and optimized to estimate solvation free energies for systems of very complex topology, such as biomolecules... 
COMPLEX | LIGAND BINDING | MODELS | BARSTAR | MOLECULAR RECOGNITION | BARNASE | COULOMB-FIELD APPROXIMATION | DYNAMICS | CHEMISTRY, PHYSICAL | FORCE-FIELD | COMPUTER-SIMULATION | Usage | Solvation | Protein folding | Analysis | Biomolecules | Electrostatic interactions | Research
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2006, Volume 128, Issue 11, pp. 3728 - 3736
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 02/2009, Volume 113, Issue 5, pp. 1253 - 1272
.... However, such approaches still present a major challenge to computational chemists, not only because of the need for very large computer time in order to evaluate the QM energy but also... 
Quantum Theory | Animals | Oxidation-Reduction | Computer Simulation | Solubility | Proteins - chemistry | Static Electricity | Proteins | Electrostatic interactions | Oxidation-reduction reaction | Chemical properties | Research | Quantum theory
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2015, Volume 11, Issue 9, pp. 4450 - 4459
... ), in estimating the electrostatic solvation free energies (ΔG pol ) and binding free energies (ΔΔG pol ) for small protein–ligand complexes. We also compare estimates based on three different explicit solvent models... 
ALPHA-HELICAL PEPTIDES | GENERALIZED BORN MODEL | SOLVENT MODELS | CONFORMATIONAL-CHANGES | CONTINUUM SOLVENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | CHEMISTRY, PHYSICAL | ATOMIC RADII | MOLECULAR-DYNAMICS SIMULATIONS | ACCURATE SOLUTION | HOST-GUEST COMPLEXES | Thermodynamics | Solvents - chemistry | Solubility | Ligands | Proteins - chemistry | Static Electricity | Binding Sites | Molecular Dynamics Simulation | Binding | Solvents | Solvation | Affinity | Mathematical models | Deviation | Estimates | Electrostatics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 9, p. 94103
...s (Gibbs free energies, entropies, and heat capacities) in numerous polar solvents. We are also able to predict ion solvation free energies in water... 
CONTINUUM ELECTROSTATICS CALCULATIONS | HYDRATION FREE-ENERGIES | MOLECULAR-DYNAMICS | SINGLE IONS | BORN MODEL | IONIC SOLVATION | DIELECTRIC-CONSTANT | MEAN SPHERICAL APPROXIMATION | AQUEOUS SOLVATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WATER COSOLVENT MIXTURES | ARTICLES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2017, Volume 13, Issue 3, pp. 1034 - 1043
.... Here, we evaluate the predictive power of implicit solvent models for solvation free energy of organic molecules in organic solvents... 
HYDRATION FREE-ENERGIES | BIOMOLECULAR SIMULATIONS | GENERALIZED BORN MODEL | MOLECULAR SIMULATION | FORCE-FIELD BENCHMARK | SURFACE-AREA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | COSMO-RS | ELECTROSTATICS | WATER | Solvents | Liquids | Solvation | Computation | Mathematical models | Deviation | Optimization | Free energy
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 01/2019, Volume 119, Issue 1, pp. e25771 - n/a
.... Despite this simplicity, solvation free energies and entropies are nearly as accurate as those predicted by the more sophisticated Langevin dipoles solvation model... 
HYDRATION FREE-ENERGIES | IONIC-SOLUTIONS | COMPOSITE METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IMPLICIT REPRESENTATION | EXPLICIT SOLVENT | POLAR | ASYMMETRY | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ELECTROSTATICS | SIMULATIONS | COMPUTATION | Thermodynamics | Analysis
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2013, Volume 117, Issue 51, pp. 16428 - 16435
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2014, Volume 111, Issue 41, pp. 14681 - 14686
Journal Article