Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
Language English Country Great Britain, England Media print-electronic
Document type Evaluation Study, Journal Article
PubMed
17957311
DOI
10.1039/b708089a
Knihovny.cz E-resources
- MeSH
- Algorithms MeSH
- Models, Biological MeSH
- Models, Chemical * MeSH
- DNA chemistry MeSH
- Hydrophobic and Hydrophilic Interactions MeSH
- Quantum Theory * MeSH
- Macromolecular Substances chemistry MeSH
- Surface Properties MeSH
- Energy Transfer MeSH
- Proteins chemistry MeSH
- RNA chemistry MeSH
- Solubility MeSH
- Solutions MeSH
- Thermodynamics MeSH
- Hydrogen Bonding MeSH
- Publication type
- Journal Article MeSH
- Evaluation Study MeSH
- Names of Substances
- DNA MeSH
- Macromolecular Substances MeSH
- Proteins MeSH
- RNA MeSH
- Solutions MeSH
In this work we investigate the performance of the DFT method, augmented with an empirical dispersion function (DFT-D), paired with the PCM implicit solvation model, for the computation of noncovalent interaction energies of biologically-relevant, solvated model complexes. It is found that this method describes intermolecular interactions within water and ether (protein-like) environments with roughly the same accuracy as in the gas phase. Another important finding is that, when environmental effects are taken into account, the empirical dispersion term associated with the DFT-D method need be modified very little (or not at all), in order to obtain the optimum, most well balanced, performance.
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