Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
Author:
Affiliation:
1. Department of Chemistry
2. University of Copenhagen
3. 2100 Copenhagen
4. Denmark
Abstract
Binding free energies: a holy grail of computational chemistry.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP00628G
Reference48 articles.
1. Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3
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3. Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
4. Calculation of Host–Guest Binding Affinities Using a Quantum-Mechanical Energy Model
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