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| 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.
- 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. (en)
- 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. (cs)
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| Title
| - 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
- Spolehlivost DFT-D metod v ramci PCM implicitniho solvatacniho modelu pri vypoctu interakcnich energii solvatovanych biologicky relevantnich komplexu molekul (cs)
- 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 (en)
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| skos:prefLabel
| - 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
- Spolehlivost DFT-D metod v ramci PCM implicitniho solvatacniho modelu pri vypoctu interakcnich energii solvatovanych biologicky relevantnich komplexu molekul (cs)
- 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 (en)
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| skos:notation
| - RIV/61388963:_____/07:00092717!RIV08-AV0-61388963
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388963:_____/07:00092717
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - ab initio calculations; environmental influence; biological systems (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Physical Chemistry Chemical Physics
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Hobza, Pavel
- Riley, Kevin Eugene
- Vondrášek, Jiří
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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