The interaction of proteins with silica surfaces. Part II: Free energies of capped amino acids
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00502101" target="_blank" >RIV/61388963:_____/19:00502101 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2210271X18307345?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2210271X18307345?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.comptc.2018.12.013" target="_blank" >10.1016/j.comptc.2018.12.013</a>
Alternative languages
Result language
angličtina
Original language name
The interaction of proteins with silica surfaces. Part II: Free energies of capped amino acids
Original language description
Binding free energies of the fifteen proteinogenic amino acids were investigated for neutral silica surfaces of varying silanol density by means of biased molecular dynamics. A new force field parameterized to reproduce the results of highly accurate ab initio calculations has been employed in atomistic simulations to provide a balanced description of the adsorbate silica interactions. The calculated free energies increase in the order quartzOH < quartz < IPC-1P. The surface heterogeneity and the local curvature enhance the binding free energy due to the cooperative effects between the silica surface and the hydrophobic and hydrophilic parts of amino acids. The propensity towards amino acids with aromatic side chains has been observed for homogenous flat surfaces, with the effect being much stronger for the quartz without surface silanol groups than for fully hydroxylated silica surfaces.
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
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
1148
Issue of the periodical within the volume
Jan 15
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
38-43
UT code for WoS article
000458595400006
EID of the result in the Scopus database
2-s2.0-85058776542