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Issue 41, 2007
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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

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Abstract

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.

Graphical abstract: 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

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Publication details

The article was received on 29 May 2007, accepted on 24 Aug 2007 and first published on 05 Sep 2007


Article type: Paper
DOI: 10.1039/B708089A
Citation: Phys. Chem. Chem. Phys., 2007,9, 5555-5560
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    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

    K. E. Riley, J. Vondrášek and P. Hobza, Phys. Chem. Chem. Phys., 2007, 9, 5555
    DOI: 10.1039/B708089A

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