COMPARISON BETWEEN ATOMIC CHARGE METHODS FOR MOLECULAR SYSTEMS: THE N-{N-(PTERIN-7-YL) CARBONYLGLYCYL}-L-TYROSINE (NNPT) MOLECULE
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50018095" target="_blank" >RIV/62690094:18470/21:50018095 - isvavai.cz</a>
Result on the web
<a href="https://www.scielo.br/j/qn/a/Jkxng9jQWhcVWjQ4CNm87Nj/?lang=pt" target="_blank" >https://www.scielo.br/j/qn/a/Jkxng9jQWhcVWjQ4CNm87Nj/?lang=pt</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.21577/0100-4042.20170683" target="_blank" >10.21577/0100-4042.20170683</a>
Alternative languages
Result language
angličtina
Original language name
COMPARISON BETWEEN ATOMIC CHARGE METHODS FOR MOLECULAR SYSTEMS: THE N-{N-(PTERIN-7-YL) CARBONYLGLYCYL}-L-TYROSINE (NNPT) MOLECULE
Original language description
Selecting a method to compute partial atomic charges is not trivial because different methods usually provide different charge values and there is no consensus on the most useful approach. In this work, Mulliken, MBS, Chelp, Chelpg, MK, Hirshfeld, NPA, DMA and AIM methods were selected to compute atomic charges and electric dipole moment vector of N-{N-(Pterin-7-yl)carbonylglycyl}-L-tyrosine molecule, a ricin inhibitor which has different types of bonds and chemical environments. While MBS and DMA methods provided the most chemically consistent charges according to atomic electronegativity and electron resonance effects criteria, Chelp, Chelpg and MK had the worst performances. Atomic charges and dipole moment calculated by the Hirshfeld method had the smallest magnitudes, a well-known behavior. Despite the differences among atomic charges predicted by all methods, the direction of the dipole moment vector was essentially the same. Further charge calculations using different basis sets and quantum methods indicated that the dependency on this aspect was the highest for Mulliken and Chelp and the lowest for MBS, Hirshfeld and DMA methods. Thus, results point to MBS and DMA as the most suitable methods for computing chemically consistent atomic charges and dipole moment vectors of similar systems for different applications; e.g., molecular dynamics.
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
10406 - Analytical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Quimica nova
ISSN
0100-4042
e-ISSN
—
Volume of the periodical
44
Issue of the periodical within the volume
2
Country of publishing house
BR - BRAZIL
Number of pages
11
Pages from-to
161-171
UT code for WoS article
000648512300006
EID of the result in the Scopus database
2-s2.0-85108416364