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Molecular Simulation in Latin America: Coming of AgeClick to copy article linkArticle link copied!
- Thereza A. Soares
- Habibah A. Wahab
This publication is licensed for personal use by The American Chemical Society.
Latin America has a long tradition in theoretical chemistry. (1) What appears to be the first theoretical chemistry paper fully thought and developed in Latin America was published in 1964 by Brazilian–Argentinian researchers. (2) However, it took nearly two decades for what is now recognized as molecular simulation to bloom in the intellectually diverse but often politically tumultuous landscape of Latin America (Figure 1). The new field was deeply rooted in quantum chemistry and theoretical physics and rapidly branched out to include a broad spectrum of topics in (bio)chemistry, (bio)physics, and chemoinformatics from a molecular level perspective.
Figure 1
Figure 1. Growth of publications in the field of molecular simulations in Latin America. The data was retrieved by querying the core collection of the Web of Science for the term “molecular simulation” combined to all Latin American countries. (3)
In the last 30 years molecular simulation in Latin America has not only matured and diversified into different areas but has found its own identity as a community. The establishment of research groups by scientists who returned home after graduate school and postdoctoral education abroad, the creation of molecular simulation schools intended for specialized training of undergraduate and graduate students, and continuous funding of cooperation networks greatly contributed to the progress and expansion of the molecular simulation field in Latin America. (4,5) However, greater scientific integration among researchers in Latin America remains a hurdle (Figure 2). (6) The available data for the number of collaborative publications between South American countries is rather low when compared to joint publications with the United States, the main international collaborator in the region. (6) One route to increase collaboration between Latin American researchers in molecular simulation is through the creation of grassroots-level initiatives such as the South American Initiative on Molecular Simulation (SAIMS). (7) SAIMS was established in 2015 with the goal of fostering collaborative work between members, sharing advanced knowledge to enhance scientific research in the region, promoting and coordinating advanced training to nurture human capital, and supporting the development of infrastructure to empower research in the field of molecular simulations. It is currently made up of research groups from 10 different South American countries (Argentina, Bolivia, Brazil, Chile, Colombia, Ecuador, Paraguay, Peru, Uruguay, and Venezuela). In the spirit of such grassroots drive, the Journal of Chemical Information and Modeling (JCIM) has put forward a proposition for a special issue dedicated to molecular simulation in Latin America.
Figure 2
Figure 2. Number of collaborative publications between South American-based research groups from 2008 to 2012 [Reprinted from ref (6) with permission. Copyright 2014. Nature Publishing Group].
Although the number of publications in JCIM from researchers in Latin America is increasing in recent years, this number remains low if compared to the USA, Germany, China, and England (Figure 3). Together Argentina, Brazil, Chile, and Mexico authored 3% of the total of number of publications in JCIM in the last 10 years. JCIM strives to be a publishing hub for greater integration of the Latin American scientific community while promoting the highest-quality standards of scientific research in chemical information and modeling. To achieve this aim, JCIM will launch a special issue on Molecular Simulation in Latin America: Coming of Age. We invite researchers from Latin American institutions to submit a review, perspective, article, or letter on the many facets of molecular simulations including the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. The submission deadline is September 15th, and the special issue will be launched in January 2020. We hope to have you joining us.
Figure 3
Figure 3. Number of publications in JCIM per country. The data was retrieved by querying the core collection of the Web of Science for the term “Journal of Chemical Information and Modeling” between 2009 and 2019. (3)
Author Information
- Thereza A. Soares,
http://orcid.org/0000-0002-5891-6906
- Habibah A. Wahab,http://orcid.org/0000-0002-8353-8679
References
This article references 7 other publications.
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Cited By
This article is cited by 3 publications.
- Thereza A. Soares, Habibah A. Wahab. Outlook on the Development and Application of Molecular Simulations in Latin America. Journal of Chemical Information and Modeling 2020, 60
(2)
, 435-438. https://doi.org/10.1021/acs.jcim.0c00112
- Ariane Nunes-Alves. From Brazil to Germany: Challenges and Advantages. Journal of Chemical Information and Modeling 2020, 60
(2)
, 449-451. https://doi.org/10.1021/acs.jcim.9b00764
- Gabriel Merino, María A. Fernández-Herrera, Galo J. A. A. Soler-Illia, Aldo J. G. Zarbin, Vânia G. Zuin, Eduardo Chamorro, Luciana G. de Oliveira, Márcia Foster Mesko, Cesar Fraga, Ilich A. Ibarra Alvarado, Jairton Dupont, Ana Flávia Nogueira, Carlos F. O. Graeff, Heloise Oliveira Pastore, Eufrânio N. da Silva Júnior, Omar Azzaroni. Introduction to celebrating Latin American talent in chemistry. RSC Advances 2021, 11
(63)
, 40216-40219. https://doi.org/10.1039/D1RA90175C
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Figure 1
Figure 1. Growth of publications in the field of molecular simulations in Latin America. The data was retrieved by querying the core collection of the Web of Science for the term “molecular simulation” combined to all Latin American countries. (3)
Figure 2
Figure 2. Number of collaborative publications between South American-based research groups from 2008 to 2012 [Reprinted from ref (6) with permission. Copyright 2014. Nature Publishing Group].
Figure 3
Figure 3. Number of publications in JCIM per country. The data was retrieved by querying the core collection of the Web of Science for the term “Journal of Chemical Information and Modeling” between 2009 and 2019. (3)
References
This article references 7 other publications.
- 1Merino, G.; Muñoz-Castro, A.; Chaer-Nascimento, M. A.; Vela, A. Theoretical Chemistry in Latin America. Int. J. Quantum Chem. 2019, 119, e25852 DOI: 10.1002/qua.25852There is no corresponding record for this reference.
- 2De Giambiagi, M. S.; Giambiagi, M.; Ferreira, R. Une Approximation pour des Paramètres Semi-Empiriques dans le Calcul LCAO des Molécules Organiques Conjuguées. I. Application à la Pyridine et au Pyridinium. J. Chim. Phys. Phys.- Chim. Biol. 1964, 61, 697– 705, DOI: 10.1051/jcp/19646106972https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaF2cXktlWrtLk%253D&md5=ec656deedd6829f53027b06a77dc4123Approximation for semi empirical parameters in the LCAO calculation of conjugated organic molecules. I. Application to pyridine and to pyridiniumde Giambiagi, Myriam Segre; Giambiagi, Mario; Ferreira, RicardoJournal de Chimie Physique et de Physico-Chimie Biologique (1964), 61 (5), 697-705CODEN: JCPBAN; ISSN:0021-7689.An approximation for the coulombic and exchange integrals α and β in the linear combination at orbital (LCAO)-mol. orbital method for heterocyclic mols. is proposed. The coulombic integral of the atom r is taken as the sum of the ionization potential of r and the mean of the electronic affinities of the adjacent atoms. For the exchange integral between the adjacent atoms r and s, the sum of their electronic affinities is used. The results are applied to C5H5N and the pyridinium ion.
- 3http://apps.webofknowledge.com (accessed July 16, 2019).There is no corresponding record for this reference.
- 4Fraser, B. Research training: Homeward bound. Nature 2014, 510, 207– 207, DOI: 10.1038/510207a4https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXps1Wmu7k%253D&md5=94b02780550908cf1c88983de522c4efResearch training: Homeward boundFraser, BarbaraNature (London, United Kingdom) (2014), 510 (7504), 207CODEN: NATUAS; ISSN:0028-0836. (Nature Publishing Group)South American efforts to repatriate scientists are paying off.
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- 6van Noorden, R. The Impact Gap: South America by the Numbers. Nature 2014, 510, 202– 203, DOI: 10.1038/510202a6https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXps1Wlsrg%253D&md5=c85bf4fc249a71a25f954a89a06aa851The impact gap: South America by the numbersVan Noorden, RichardNature (London, United Kingdom) (2014), 510 (7504), 202-203CODEN: NATUAS; ISSN:0028-0836. (Nature Publishing Group)There is no expanded citation for this reference.
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