Ideal-gas thermodynamic properties of proteinogenic aliphatic amino acids calculated by R1SM approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F19%3A43918096" target="_blank" >RIV/60461373:22340/19:43918096 - isvavai.cz</a>
Result on the web
<a href="https://aip.scitation.org/doi/10.1063/1.5123450" target="_blank" >https://aip.scitation.org/doi/10.1063/1.5123450</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.5123450" target="_blank" >10.1063/1.5123450</a>
Alternative languages
Result language
angličtina
Original language name
Ideal-gas thermodynamic properties of proteinogenic aliphatic amino acids calculated by R1SM approach
Original language description
In this work, a R1SM approach was applied for the calculation of ideal-gas thermodynamic properties of five amino acids with aliphatic side chains: glycine, alanine, valine, leucine, and isoleucine. The first step of the calculation was an extensive conformational analysis that located several conformers not reported previously. A new systematic and user-friendly nomenclature of the conformers was introduced, and the stable conformers were clearly assigned with the previously used labeling where possible. Stability and calculated relative energies of the conformers were compared between various levels of theory and with several experimental studies, demonstrating a good performance of the selected B3LYP-D3/6-311+G(2df,p) level of theory. As a second step, the theoretically calculated vibrational frequencies were compared to the previously reported experimental spectra to verify the performance of the applied double-linear scaling factor. Finally, ideal-gas heat capacities, enthalpies, and absolute entropies were calculated, accounting for all stable conformers using the R1SM model. The resulting thermodynamic data are presented for the first time, since they cannot be determined experimentally and their rigorous calculation requires a complex thermodynamic model. © 2019 Author(s).
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
<a href="/en/project/GA17-03875S" target="_blank" >GA17-03875S: Theoretical and experimental study of thermodynamic properties and phase behavior of molecular crystals</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
151
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
23
Pages from-to
144504
UT code for WoS article
000500356200034
EID of the result in the Scopus database
2-s2.0-85073222760