Computational simulation has been recognized as one of the research areas with the greatest development potential in emerging countries such as Ecuador. USFQ's Institute of Computational Simulation (ISC-USFQ) seeks to be the platform to promote the development of this field in our country, providing a wide, inclusive space for professors and researchers, inviting those from USFQ and from different institutions of the country to participate.
- Computational design of new materials and the development of new technologies.
- Study of factors that control the behavior of biological macromolecules.
- Simulation of the dispersion of volcanic ash in Ecuador.
- Development of theoretical methods for the description of the electronic structure in atoms and molecules.
- Space rain monitoring and data analysis for the detection of cosmic radiation.
- Use of numerical models for meteorology.
- Simulation of chemical transport of pollutants in the air.
The Institute of Computational Simulation, ISC, is an association that seeks to promote nationwide scientific research, the development of multidisciplinary projects, and the generation of information in all areas of knowledge, whether fundamental or applied, that focus on use and development of computational simulation methods and massive numerical processing.
The Institute of Computational Simulation seeks to become a structure that houses leading researchers in the theoretical field and applied in branches related to high-performance computational simulation, in such a way that it is a national and international benchmark regarding: development of multidisciplinary research projects, the preparation of inter-institutional agreements and the organization of workshops and courses in the framework of consultancies and trainings aimed at research and development groups belonging to public or private institutions.
F. Javier Torres, PhD.
René Parra, PhD.
Cesar H. Zambrano, PhD.
Academic and Research Advisor
Dennis Cazar, Ph.D.
Luis Rincón, PhD.
Ing. Víctor Posligua
* The board of directors and the research council were elected by vote on August 9, 2015, as recorded in the corresponding minutes of the general meeting.
The research projects currently carried out at the ISC are framed in the following areas:
- Physical-chemistry, theoretical chemistry-physics.
- Pollution and environmental remediation.
- Alternative energies.
- Applied mathematics
- Basic sciences.
- Pozo-Guerron, P., Armijos-Capa, G., Rincon, L., Mora, J.R., Torres, F.J, Rodriguez, V. A valence bond study of the activation of methyl halides bonds by electric fields J. Theor. Comp. Chem. (1019) DOI 10.1142 / S021963361950007X
- Torres, FJ, Rincón, L., Zambrano, C., Mora, JR, Méndez, M. A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems Int. J. Quantum Chem. (2019), 119, e25763
- Mora, J.R., Rincón, L., Torres, F.J., Zambrano, C.H., Muñoz, C. Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis J. Phys. Org. Chem. (2019), 32, e3790
Rincón, L., Torres, FJ, Becerra, M., Liu, S., Fritsch, A., Almeida, R. On the separation of the information content of the Fermi and Coulomb holes and their influence on the electronic properties of molecular systems Mol. Phys. (2018), In press.
Terán J. E., Torres, F.J., Zambrano, C., Mora, J. R., Rincón, L. Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime J Mol. Mod. (2018), 24, 316
Rincón L., Torres, F.J., Almeida, R. Is the Pauli exclusion principle the origin of electron localization? Mol. Phys. (2018) 116, 578
Parra, R., 2018. Numerical system for forecasting volcanic ash dispersion in Ecuador. IEEE ETCM 2018. Third Ecuador Technical Chapters Meeting. 1 - 5. 10.1109 / ETCM.2018.8580331.
Parra, R., 2018. Performance Studies of Planetary Boundary Layer Schemes in WRF-Chem for the Andean Region of Southern Ecuador. Atmospheric Pollution Research, 9, 411 - 528. https://doi.org/10.1016/j.apr.2017.11.011.
Parra R., 2018. Influence of Boundary Layer Schemes in Modeling the Dispersion and Sedimentation of Volcanic Ash in Ecuador. WIT Transaction on Ecology and the Environment, ISSN 1743-3541 (on-line), Volume 230, doi: 10.2495 / AIR180081.
Hidalgo, S., Battaglia, J., Arellano, S., Sierra, D., Bernard, B., Parra, R., et al., 2018. Evolution of the 2015 Cotopaxi eruption revealed by combined geochemical and seismic observations. Geochemistry, Geophysics, Geosystems, 19. https://doi.org/10.1029/ 2018GC007514.
Máryury Flores-Sumoza, Jackson J. Alcázar, Edgar Márquez, José R. Mora, Jesús Lezama and Esneyder Puello, Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity, molecules, 2018, 23, 3166.
José R. Mora, Edgar A Marquez, Luis Calle, Computational molecular modeling of N-cinnamoyl and hydroxycinnamoyl amides as potential α-glucosidase inhibitors, Medicinal Chemistry Research, 2018, 26, 2214-2223.
Maryury C. Flores, Edgar A. Marquez, José R. Mora, Molecular modeling studies of bromopyrrole alkaloids as potential antimalarial compounds: a DFT approach, Medicinal Chemistry Research, 2018, 27, 844-856.
- José R. Mora, Cristian Cervantes, Edgar Marquez, New Insight into the Chloroacetanilide Herbicide Degradation Mechanism through a Nucleophilic Attack of Hydrogen Sulfide, Int. J. Mol. Sci., 2018, 19, 2864.
- Montero-Oleas, A., Costa-Vera, C., Onofre, E. S., & Mendez, M. A., Protein detection in blood via a chimeric aptafluorescence assay: toward point-of-care diagnostic devices. Journal of Biomedical Optics, 23(09)1.
- Aguilera-Pesantes, D., Robayo, L.E., Méndez, P., Mollocana, D., Marrero-Ponce, Y., Torres, F.J. Discovering key residues of dengue virus NS2b-NS3-protease: New binding sites for antiviral inhibitors design Biochem. Biophys. Res. Commun. (2017). 492, 631
- Cortés-Arriagada, D., Toro-Labbe, A., Mora, J.R., Rincón, L., Mereau, R., Torres, F.J. Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures J. Mol. Model. (2017), 23, 264.
- Torres F. J., Ludeña E.V., Carrillo Y., Rincón L., Iza P., Zambrano D. Stability of finite subspaces in density functional theory: Application to simple atoms Int. J. Quantum Chem. (2017), 117, e25400
- Mora J.R., Nuñez O., Rincón L., Torres F.J. Understanding the role of Zn2+ in the hydrolysis of glycylserine: a mechanistic study by using density functional theory Mol. Phys. (2017), 115, 403
- Dávila, K.L., Contreras, R.R., Fontal, B., Torres, F.J., Rincón, L. An Alternative description of aromaticity in metallabenzenes J. Mex. Chem. Soc. (2017), 61, 97
- Parra, R., 2017. Assessment of Planetary Boundary Layer Schemes of the WRF-Chem Model in the Simulation of Carbon Monoxide Dispersion in the Urban Area of Quito, Ecuador. WIT Transaction on Ecology and the Environment, ISSN: 1746-448X (online), Volume 211, DOI:10.2495/AIR170041DOI.10.2495/AIR170041DOI.
- Bruno S. Souza, Jose R. Mora, Eduardo H. Wanderlind, Rosilene M. Clementin, Jose C. Gesser, Haidi D. Fiedler, Faruk Nome, and Fredric M. Menger, Transforming a Stable Amide into a Highly Reactive One: Capturing the Essence of Enzymatic Catalysis, Angew. Chem. Int. Ed. 2017, 56(19), 5345-5348.
- Gonzalez, C., Squitieri, E., Framco, H., Rincon, L. Stationary Conditions of the Electron Density Along the Reaction Path: Connection with Conceptual DFT and Information Theory, J. Phys. Chem. 2017, 121, 648.
- Seijas, L., Lunar, A., Rincon, L., Lunar, A. On the electron localization in HF cyclic clusters, Journal of Computational Methods in Sciences and Engineering 2017, 15, 5.
- Aguilera-Pesantes, D., & Méndez, M. A Structure and sequence based functional annotation of Zika virus NS2b protein: Computational insights. Biochemical and Biophysical Research Communications, 492(4), 659–667.
- Urbina A.S., Zambrano C.H., Torres F.J., Rincón L., Insights on the aromaticity of imidazolylidene carbenes by means of DFT calculations Comp. Theor. Chem. (2016), 1094, 108
- Rincón L., Mora J.R., Torres F.J., Almeida R. On the activation of σ-bonds by electric fields: A Valence Bond perspective Chem. Phys. (2016), 477, 1
- Urbina A.S., Torres F.J., Rincón L., The electron localization as the information content of the conditional pair density J. Chem. Phys. (2016), 144, 244104
- Martínez-Santiago O., Marrero-Ponce Y., Barigye S.J., Thi Thu H.L., Torres F.J., Zambrano C.H, Muñiz Olite J.L, Cruz-Monteagudo M., Vivas-Reyes R., Vázquez L., Artiles L.M. Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms Int. J Mol. Sci. (2016), 17, 812
- Guzzardi L., Cazar, D.F., del Hierro, C. V., Torres, F.J., Mendez, M.A. Mean residence time by heirarchical clsutering analysis Theo. Chem. Acc. (2016), 135, 1
- Becerra M., Real M., Espinosa-Gavilanes, C., Zambrano, C.H., Torres, F.J., Rincón, L. On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: A DFT study Theo. Chem. Acc. (2016), 135, 77
- Parra R., Bernard B. Narváez, D., Le Pennec J.L., Hasselle N., Folch A., 2016. Eruption Source Parameters for forecasting ash dispersion and deposition from vulcanian eruptions at Tungurahua volcano: Insights from field data from the July 2013 eruption. Journal of Volcanology and Geothermal Research, 309, 1 – 13. DOI: 0.1016/j.jvolgeores.2015.11.001.
- Posligua V., Urbina A., Rincón L., Soetens J-C., Méndez M. A., Zambrano C. H., Torres F. J. Theoretical Evaluation of Metal-functionalized rccc R-Pyrogallol  arenes as Media for Molecular Hydrogen Storage Comp. Theor. Chem. (2015), 1073, 75-83.
- Rincón L., Almeida R., Contreras P.L, Torres F. J. The information content of the conditional pair probability Chem. Phys. Lett. (2015), 635, 116-119
- Manzano S., Zambrano C. H., Méndez M.A., Dueno E. E., Cazar R., Torres F. J. A theoretical study of the conformational preference of alkyl- and aryl-substituted Pyrogallolarenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers Mol. Simulat. (2014), 40, 327-334
- Parra R. 2014. Modeling the volcanic ash dispersion and deposition from El Reventador volcano eruption in Ecuador on November 3rd 2002. WIT Transaction on Ecology and the Environment, ISSN: 1743-3541, Volume 183, DOI: 10.2495/AIR140031.
- Rodríguez C.G., Urbina A.S., Torres F. J., Cazar D. Ludeña E.V. Non-Born-Oppenheimer nuclear and electronic densities for a three-particle Hooke-Coulumb Comp. Theor. Chem. (2013), 1018, 26-34.
Resources and Alliances
Most ISC research projects are developed using the resources of the USFQ High Performance Computing System (HPC-USFQ).
List of associated groups:
- Computational and Theoretical Chemistry Group (QCT-USFQ).
- Institute of Atmospheric Research (IIA-USFQ).
- The LAGO collaboration.
- L´Institut des Sciences Moléculaires, ISM, Université de Bordeaux.
- Faculty of Sciences, Universidad de los Andes, Venezuela.
- Quantum and Computational Chemistry Group, QCC, Universidad Nacional de Colombia.
- Research Group on Volcanic Ash in Ecuador (GICVE).
Current Trends in Theoretical Chemistry 2019, USFQ, Quito, Ecuador.