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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F07%3A00092717" target="_blank" >RIV/61388963:_____/07:00092717 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

Spolehlivost DFT-D metod v ramci PCM implicitniho solvatacniho modelu pri vypoctu interakcnich energii solvatovanych biologicky relevantnich komplexu molekul

Czech description

V teo praci zkoumame vykonnost DFT metod augmentovanou s empirickou disperzni funkci (DFT-D) v ramci PCM implicitniho soltatacniho modelu. Tuto metodiku aplikujeme na vypocet interakcnich energii nekovalentne vazanych systemu ktere jsou biologicky relevantni. Bylo ukazano ze tato metoda popisuje intermolekularni interakce ve vode a prostredi simulujici protein s priblizne stejnou presnosti jako ve vakuu. Dalsim dulezitym poznatkem vyplyvajicim z vypoctu je fakt ze disperzni slozka interakcni energie neni v prostredi modifikovana vubec nebo jen velmi malo.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2007

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

9

Issue of the periodical within the volume

41

Country of publishing house

GB - UNITED KINGDOM

Number of pages

6

Pages from-to

5555-5560

UT code for WoS article

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EID of the result in the Scopus database

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