Solvation models: theory and validation
EO Purisima, T Sulea - Current Pharmaceutical Design, 2014 - ingentaconnect.com
… a carefully calibrated compatible solvation model. Another … solvation models, with an emphasis
on continuum models and … the common approaches to solvation calculations. Relatively …
on continuum models and … the common approaches to solvation calculations. Relatively …
Density functional theory of solvation and its relation to implicit solvent models
R Ramirez, D Borgis - The Journal of Physical Chemistry B, 2005 - ACS Publications
… For consistency and further validation of the conjecture of eq 11, it will be interesting also to
… Furthermore, both the average solvation structure and the absolute solvation free energy are …
… Furthermore, both the average solvation structure and the absolute solvation free energy are …
Solvation thermodynamics: theory and applications
D Ben-Amotz, FO Raineri, G Stell - The Journal of Physical …, 2005 - ACS Publications
… theory of the hydrophobic effect 14 (whose key elements have more recently been validated
… -order generalized van der Waals (GvdW) solvation models, followed by the derivation of an …
… -order generalized van der Waals (GvdW) solvation models, followed by the derivation of an …
Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models
… it is important to use models that represent the microscopic … fields have been parametrized
to model ion solvation 6 - 9 and … accurate computational models can be developed, validated, …
to model ion solvation 6 - 9 and … accurate computational models can be developed, validated, …
Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations
… The solvation-free energies of these molecules in water are also calculated to validate the
model construction and simulation protocol used in the current work. The chemical structures …
model construction and simulation protocol used in the current work. The chemical structures …
Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy
EL Ratkova, DS Palmer, MV Fedorov - Chemical reviews, 2015 - ACS Publications
… To set the scene, we will start with basic experimental and theoretical aspects of solvation …
5, where we will focus on new solvation free energy functionals developed during the past few …
5, where we will focus on new solvation free energy functionals developed during the past few …
Explicit Solvation Shell Model and Continuum Solvation Models for Solvation Energy and pKa Determination of Amino Acids
M Gupta, EF da Silva, HF Svendsen - Journal of Chemical Theory …, 2013 - ACS Publications
… free energies of amino acids not only might serve to validate our data but may also be
invaluable for the refinement of simulation methods and theoretical understanding of the solvation …
invaluable for the refinement of simulation methods and theoretical understanding of the solvation …
Computations of absolute solvation free energies of small molecules using explicit and implicit solvent model
… solvation model in Amber9 was used in this study. This implicit solvent model decomposes
the total solvation … The present study shows how force field development and validation could …
the total solvation … The present study shows how force field development and validation could …
New theoretical method for rapid prediction of solvation free energy in water
… of the theoretical method has been validated with simulation … a new theoretical procedure
to predict the solvation free … ) simulation and the classical density functional theory (DFT). We …
to predict the solvation free … ) simulation and the classical density functional theory (DFT). We …
Predicting solvation energies for kinetic modeling
… solvation energies are reviewed, focusing on the challenge of predicting the solvation
energies of reactive low-concentration species (and transition states) needed for kinetic models. …
energies of reactive low-concentration species (and transition states) needed for kinetic models. …
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