The interaction of proteins with silica surfaces. Part I: Ab initio modeling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00480266" target="_blank" >RIV/61388963:_____/17:00480266 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.comptc.2017.07.019" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2017.07.019</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.comptc.2017.07.019" target="_blank" >10.1016/j.comptc.2017.07.019</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The interaction of proteins with silica surfaces. Part I: Ab initio modeling

Popis výsledku v původním jazyce

Recently synthesized 2D zeolites with well-defined external surfaces have been used as model systems for the adsorption of proteins on silica materials. In this work the interaction of 19 proteinogenic amino-acid side chains in the C-beta representation and the Ace-NMe backbone model with the 2D-UTL and 2D-MWW zeolites has been investigated. The performance of different DC-DFT methods has been compared against the MP2/CBS and CCSD(T)/CBS levels of theory for cluster models of alpha-quartz and 2D-UTL. The obtained statistics clearly indicate that none of the common DC-DFT methods is capable of describing the side-chain interaction with silica surfaces within chemical accuracy (similar to 1 kcal/mol). Two different approaches have been employed to improve the accuracy: (i) the re-parameterization of the pair-wise dispersion term as proposed by Grimme 2006 and (ii) the correction scheme based on an error analysis of the vdW-DF2 functional. Both methods provide consistent and highly accurate results for external silica surfaces with and without silanol groups.

Název v anglickém jazyce

The interaction of proteins with silica surfaces. Part I: Ab initio modeling

Popis výsledku anglicky

Recently synthesized 2D zeolites with well-defined external surfaces have been used as model systems for the adsorption of proteins on silica materials. In this work the interaction of 19 proteinogenic amino-acid side chains in the C-beta representation and the Ace-NMe backbone model with the 2D-UTL and 2D-MWW zeolites has been investigated. The performance of different DC-DFT methods has been compared against the MP2/CBS and CCSD(T)/CBS levels of theory for cluster models of alpha-quartz and 2D-UTL. The obtained statistics clearly indicate that none of the common DC-DFT methods is capable of describing the side-chain interaction with silica surfaces within chemical accuracy (similar to 1 kcal/mol). Two different approaches have been employed to improve the accuracy: (i) the re-parameterization of the pair-wise dispersion term as proposed by Grimme 2006 and (ii) the correction scheme based on an error analysis of the vdW-DF2 functional. Both methods provide consistent and highly accurate results for external silica surfaces with and without silanol groups.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

—

Svazek periodika

1117

Číslo periodika v rámci svazku

Oct 1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

100-107

Kód UT WoS článku

000412250300012

EID výsledku v databázi Scopus

2-s2.0-85027218956