Postdocs

/Postdocs
Postdocs2019-01-18T15:56:44+00:00

Alejandro Morales Bayuelo

Position: Postdoctor in Fisicoquímica Molecular

Academic Degree: Chemist. (Universidad de Cartagena, Colombia)

Email: alejandr.morales@uandresbello.edu

My theoretical research interests are centered in studies about steric and electronic effects on inorganic and organic compounds, also postulates mathematical models applied to the organic physical-chemistry and biophysics.

Research areas: -Organic synthesis -Organic Physic-chemistry -Biophysics

Recent Publications

  • Alejandro Morales-Bayuelo, Hernan Ayazo, Ricardo Vivas-Reyes. Three-dimensional quantitative structure-activity relationship CoMSIA/CoMFA and LeapFrog studies on novel series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists. European Journal of Medicinal Chemistry. 2010, 45, 4509-4522.
  • Alejandro Morales-Bayuelo, Juan Torres-Castellar, Ricardo Vivas-Reyes. Quantum Molecular Similarity Analysis and Quantitative Definition of Catecholamines with Respect to Biogenic Monoamines Associated: Scale Alpha and Beta of Quantitative Convergence. International Journal of Quantum Chemistry 2012, 112, 2637–2642.
  • Alejandro Morales-Bayuelo, Juan Torres-Castellar, Rosa Baldiris, Ricardo Vivas-Reyes. Theoretical Study of the Chemical Reactivity and Molecular Quantum Similarity in a Series of Derivatives of 2-Adamantyl-thiazolidine-4-one. Using Density Functional Theory and the Topo-Geometrical Superposition Approach. International Journal of Quantum Chemistry. 2012, 112, 2681–2687.
  • Alejandro Morales-Bayuelo, Juan Torres-Castellar, Ricardo Vivas-Reyes. Hückel treatment of pyrrole and pentalene as a function of cyclopentadienyl using Local Quantum Similarity Index (LQSI) and the Topo-Geometrical Superposition Approach (TGSA). Journal of Theoretical and Computational Chemistry. 2012, 11, 223-239.
  • Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes. Topological model to quantify the global reactivity indexes as local in Diels–Alder reactions, using Density Function Theory (DFT) and Local Quantum Similarity (LQS). Journal of Mathematic Chemistry. 2013, 51, 125–143.
  • Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes. Theoretical model for the polarization molecular and Hückel treatment of Phospho-Cyclopentadiene in an external electric field: Hirschfeld study. Journal of Mathematic Chemistry. 2013, 51, 1835–1852.
  • Alejandro Morales-Bayuelo. Understanding the Electronic Reorganization in the Thermal Isomerization Reaction of Trans-3,4-dimethylcyclobutene. International Journal of Quantum Chemistry 2013, 113, 1534–1543.
  • Alejandro Morales-Bayuelo, Catalina Vivas-Gómez, Ricardo Vivas-Reyes. Quantification model and chemical reactivity analysis in a series of bicycle [4.1.0] heptanes derivatives using Density Funtional Theory (DFT). Journal of Science Chemistry. 2013, (see http://www.ias.ac.in/chemsci/forth/JCSC-D-12-00420.pdf). Accepted in press
  • Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes. Theoretical Model for the Molecular Polarization of Thiophene under the Action of an Electric Field Using Topo-Geometrical Superposition Algorithm (TGSA). International Journal of Molecular Science. 2013. (see http://www.mdpi.com/journal/ijms/received). Accepted in press.
  • Alejandro Morales-Bayuelo, Rosa Baldiris, Ricardo Vivas-Reyes. Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment using Density Functional Theory (DFT). Journal of Theoretical Chemistry. Volume 2013, Article ID 768185, 13 pages.
  • Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes. Theoretical Calculations and modeling for the molecular polarization of Furan and Thiophene under the action of an electric field using quantum similarity. Journal of Quantum Chemistry. Volume 2014, Article ID 585394, 10 pages.
  • Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes. Topological model on the inductive effect in alkyl halides. Using local quantum similarity and reactivity descriptors in the Density Functional Theory (DFT). Journal of Quantum Chemistry. Volume 2014, Article ID 850163, 12 pages.
  • Alejandro Morales-Bayuelo, Verónica Valdiris, Ricardo Vivas-Reyes. Mathematic analysis on a series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: a simple way to relate quantum similarity with local chemical reactivity using the Gaussian orbitals localized theory. Journal of Theoretical Chemistry. Volume 2014, Article ID 624891, 13 pages.
  • Alejandro Morales-Bayuelo, Ricardo Vivas-Reyes. Understanding the polar character trend in a series of Diels-Alder reactions using molecular quantum similarity and chemical reactivity descriptors. Journal of Quantum Chemistry. Volume 2014, Article ID 239845, 19 pages.

Meetings

  • VII Workshop de Química Computacional y Espectroscopía Molecular-UNAB, Punta de Tralca 2010.
  • VIII Workshop de Química Computacional y Espectroscopía Molecular-UNAB, Punta de Tralca 2012.
  • Prof. K. N. Houk (Houk Group Meetings), University of California Los Angeles (UCLA), Octubre 2013 (Visiting professor).
  • 44th Western Regional Meeting of the American Chemical Society (ACS), Santa Clara (California), October 03-06, 2013.
  • The 2nd International Conference on Materials Science (ICMS), Valdivia- Chile, October 22-25, 2013.

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(Now at Universidad Luis Amigó (Medellín, Colombia))

Dr. Edison Humberto Osorio López

Fondecyt Postdoctoral Researcher

Academic Degree: Doctor in Molecular Physical Chemistry, Andres Bello University, Santiago – Chile.

Email: edosorio@utalca.cl

Research Areas

My area of interest is the study of physical chemistry properties in some chemical process through the theoretical and computational chemistry.

  1. Design and theoretical study of Atomic clusters:
    1. Energetic and structural stability of new atomic clusters.
    2. Description of nature and stability of chemical bonding using the topological analysis of the electronic structure obtained from quantum calculations.
    3. Application of reactivity indices in seeking growth patterns in atomic clusters.
  2. Theoretical study in organic Reactions
    1. Theoretical study of reaction mechanism for 1-3 dipolar cycloadditions for produce pyrazole derivatives.
    2. Study of activity antioxidant in flavonoids using electronic structure methods.
    3. Theoretical study of catalysis mechanism in some organic reactions.
  3. Study of reaction mechanism for the catalytic phosphorilation transfer of cAMP-dependent protein kinase (cAPK)
    1. Exploration of the transition states for associative and dissociative mechanism using the hybrid QM/MM methodology
    2. Evaluation of reactions mechanism for catalytic phosphorilation transfer in small molecular models using electronic structure methods obtained of quantum mechanics QM.

Research Funding

Fondecyt Postdoctoral project N° 3130500 ‘Enzymatic Catalysis in PKA Protein Kinase’.

Recent Publications

Merino G, Muñoz-Hernández MA, Osorio E. Do planar tetracoordinate tin complexes really exist?  Dalton Trans. 2013, doi: 10.1039/C3DT50943E

Osorio E, Vasquez A, Florez E, Mondragon F, Donald KJ, Tiznado W. Theoretical design of stable small aluminium-magnesium binary clusters, Phys Chem Chem Phys. 2013;15:2222-9. doi: 10.1039/c2cp42015e

Osorio E, Pérez EG, Areche C, Ruiz LM, Cassels BK, Flórez E, Tiznado W. Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms J. Mol. Model. 2013;19:2165-72. doi: 10.1007/s00894-012-1732-5

Osorio E, Sergeeva AP, Santos JC, Tiznado W. Theoretical study of the Si 5-n(BH)n2- and Na(Si 5-n(BH) n)-(n = 0-5) systems Phys Chem Chem Phys. 2012;14(47):16326-30. doi: 10.1039/c2cp42674a