Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00379723" target="_blank" >RIV/61388963:_____/12:00379723 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ct200570u" target="_blank" >http://dx.doi.org/10.1021/ct200570u</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct200570u" target="_blank" >10.1021/ct200570u</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

Popis výsledku v původním jazyce

Constrained density functional theory (cDFT) is a powerful tool to investigate the dynamics of the electrons accompanying various physical-chemical processes. In this article we present our recent progresses in the implementation of the method in the parallelized version of the DFT program deMon2k. We take advantage of the possibility to express atomic densities in terms of linear combination of Hermite Gaussian functions to improve the computation of the cDFT integration weights within the Hirshfeld and Voronoi deformation density electronic population approaches. The efficiency of the method is illustrated on the computation of the average electronic coupling for an electron transfer (ET) through a glycine polypeptide of increasing length. The sampling is based on cDFT and hybrid cDFT/molecular mechanics molecular dynamics simulations. We also report the first estimations of quantum decoherence times from cDFT-based simulations for an ET reaction.

Název v anglickém jazyce

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

Popis výsledku anglicky

Constrained density functional theory (cDFT) is a powerful tool to investigate the dynamics of the electrons accompanying various physical-chemical processes. In this article we present our recent progresses in the implementation of the method in the parallelized version of the DFT program deMon2k. We take advantage of the possibility to express atomic densities in terms of linear combination of Hermite Gaussian functions to improve the computation of the cDFT integration weights within the Hirshfeld and Voronoi deformation density electronic population approaches. The efficiency of the method is illustrated on the computation of the average electronic coupling for an electron transfer (ET) through a glycine polypeptide of increasing length. The sampling is based on cDFT and hybrid cDFT/molecular mechanics molecular dynamics simulations. We also report the first estimations of quantum decoherence times from cDFT-based simulations for an ET reaction.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

418-427

Kód UT WoS článku

000300141600006

EID výsledku v databázi Scopus

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