The Optimality and Accuracy of Computer Calculations of the Gibbs Free Energy of Hydration of Molecules in the Continuum Models of Solvation

Izvestiya of Altai State University
doi 10.14258/izvasu(2019)1-08
Full Text
Abstract

Available in full text

Date
Authors
Publisher

Altai State University

Related search

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2009English

Hybrid QSPR Models for the Prediction of the Free Energy of Solvation of Organic Solute/Solvent Pairs

Physical Chemistry Chemical Physics
Theoretical ChemistryAstronomyPhysicsPhysical
2019English

An Accurate and Efficient, Computational Method for the Hydration Free Energy of Large and Complex Molecules

Biophysical Journal
Biophysics
2016English

Absolute Binding Free Energy Calculations: On the Accuracy of Computational Scoring of Protein-Ligand Interactions

Proteins: Structure, Function and Genetics
BiochemistryStructural BiologyMolecular Biology
2010English

Absolute Binding Free Energy Calculations to Improve the Accuracy of Near-Native Ligand Pose Predictions

Biophysical Journal
Biophysics
2012English

Standard Gibbs Free Energy Changes for the Formations of Ga and in Sulfides

Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Mechanics of MaterialsAlloysMaterials ChemistryCondensed Matter PhysicsMetals
1991English

Evaluating Parametrization Protocols for Hydration Free Energy Calculations With the AMOEBA Polarizable Force Field

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2016English

Aqueous Solvation of Polyalanine Α-Helices With Specific Water Molecules and With the CPCM and SM5.2 Aqueous Continuum Models Using Density Functional Theory

Journal of Physical Chemistry B
SurfacesTheoretical ChemistryMaterials ChemistryFilmsMedicineCoatingsPhysical
2012English

Contributions From Dielectric Inhomogeneity to the Free Energy of Ionic Solvation

Australian Journal of Chemistry
Chemistry
1980English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy