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Analysis of institutional authors

Ema, IAuthorSan Fabian, JCorresponding AuthorDe La Vega, JmgAuthor

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July 18, 2022
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Searching conformational analysis of Asp residues through theoretical (3)J vicinal coupling constants and Karplus equations

Publicated to:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 122 (21): e26979- - 2022-11-05 122(21), DOI: 10.1002/qua.26979

Authors: Botella, Maria; Ema, Ignacio; San Fabian, Jesus; Garcia de la Vega, Jose Manuel;

Affiliations

Univ Autonoma Madrid, Fac Ciencias, Dept Quim Fis Aplicada, Madrid 28049, Spain - Author

Abstract

The dependence of the vicinal spin-spin coupling constants on the torsion side chain angle chi(1) through the Karplus equations is considered for the study of the structure of Asp amino acid residues. Experimental and theoretical, obtained with density functional theory methods, vicinal coupling constants combined with extended Karplus equations, which include six coefficients, are applied to a dipeptide model of the amino acid Asp. To find out the empirical chi(1) angles of the side chain, a statistical analysis procedure is developed to compute the rmsd values and find the chi(1) as the minimum of those values. The chi(1) values obtained in this work for nine Asp residues of the flavodoxin protein Desulfovibrio vulgaris are successfully compared with those derived by nuclear magnetic resonance and X-rays.

Keywords

Asp dipeptide modelDensity functional theoryFlavodoxinKarplus equationsProtonSide-chain conformationSpin-spin coupling constantsSpin–spin coupling constants

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2022, it was in position 39/107, thus managing to position itself as a Q2 (Segundo Cuartil), in the category Mathematics, Interdisciplinary Applications. Notably, the journal is positioned en el Cuartil Q2 para la agencia Scopus (SJR) en la categoría Condensed Matter Physics.

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-07-17:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 1 (PlumX).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://repositorio.uam.es/handle/10486/703605

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Botella, M) and Last Author (GARCIA DE LA VEGA, JOSE MANUEL).

the author responsible for correspondence tasks has been SAN FABIAN MAROTO, JESUS.