The interaction of proteins with silica surfaces. Part I: Ab initio modeling
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
The interaction of proteins with silica surfaces. Part I: Ab initio modeling
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational and Theoretical Chemistry
ISSN
2210-271X
e-ISSN
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Volume of the periodical
1117
Issue of the periodical within the volume
Oct 1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
100-107
UT code for WoS article
000412250300012
EID of the result in the Scopus database
2-s2.0-85027218956