In preparation

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1. Medina, F. E., and Prejanò, M.

ADAM: A QM/MM study.

List of publications

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15. Alvarado O., Alvarado M., Medina F. E.*, and Cabrera J.

Effect of oriented external electric field on the Staudinger [2+2] cycloaddition reaction: A computational study. Theoretical Chemistry Account, 2024.

14. Sánchez L., Medina F. E., Mendoza F., Fabres C., and Jaña G. A.

Elucidation of the reaction mechanism of Cavia Porcellus L-Asparaginase (CpA): A QM/MM study. Journal of Chemical Information and Modeling, 2023.

13. Orellana, M. S., Jaña G. A., Figueroa M., Martínez-Oyanedel J., Medina F. E., Tarifeño-Saldivia E., Gatica M., García M. A., and Uribe E. A.

New Insights into the Reaction determinants of specificity in human type I arginase: generation of a mutant that is only active with agmatine as substrate. International Journal of Molecular Sciences, 2022.

12. F. E. Medina* and G. A. Jaña

QM/MM Study of VIM-1 metallo-β-lactamase enzyme: Catalytic Reaction Mechanism. ACS Catalysis, 2022, 12, 36–47. DOI: 10.1021/acscatal.1c04786

11. Paiva, P., F. E. Medina, Neves, R. P. P., Viegas, M., Ferreira P., Sousa, J., Ramos, M. J., and Fernandes, P. A.

Fatty Acid Synthase: an Amazing Chemical Nanofactory. Chemical Review, 2021, 121, 15, 9502–9553. DOI: 10.1021/acs.chemrev.1c00147

10. Neves, R. P. P., F. E. Medina, Paiva, P., Viegas, M., Ferreira, P., Sousa, J., Ramos, M. J., and Fernandes, P. A.

Engineering of PKS Megaenzymes – A Promising Way to Biosynthesize High-Value Active Molecules. Topics in Catalysis, 2021, 1-19. DOI: 10.1007/s11244-021-01490-5

9. F. E. Medina* and M. Prejanò.

Water Molecule allows the intra-molecular activation of Thiamine Di-Phosphate Cofactor in Human Transketolase: Mechanistic Insights on a Famous Proposal. ACS Catalysis, 2021, 11, 4136-4145. DOI: 10.1021/acscatal.0c05414

8. F. E. Medina, M. Prejanò, M. J. Ramos, N. Russo, P. A. Fernandes and T. Marino.

How the destabilization of a reaction intermediate affects enzymatic efficiency: the case of human Transketolase. ACS Catalysis, 2020, 10, 2872-2881. DOI: 10.1021/acscatal.9b04690

7. F. Mendoza, F. E. Medina, V. A. Jiménez and G. A. Jaña.

Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study. Journal of Chemical Information and Modeling, 2020, 60, 915-922. DOI: 10.1021/acs.jcim.9b00863

6. F. E. Medina, M. J. Ramos and P. A. Fernandes.

Complexities of the Reaction Mechanisms of CC Double Bond Reduction in Mammalian Fatty Acid Synthase Studied with Quantum Mechanics/Molecular Mechanics Calculations. ACS Catalysis, 2019, 9, 11404-11412. DOI: 10.1021/acscatal.9b03531

5. M. Prejanò, F. E. Medina, , P. A. Fernandes, N. Russo, M. J. Ramos and T. Marino.

The Catalytic Mechanism of Human Transketolase. ChemPhysChem, 2019, 20, 2881-2886. DOI: 10.1002/cphc.201900650

4. F. E. Medina, R. P. P. Neves, M. J. Ramos and P. A. Fernandes.

QM/MM Study of the Reaction Mechanism of the Dehydratase Domain from Mammalian Fatty Acid Synthase. ACS Catalysis, 2018, 8, 10267-10278. DOI: 10.1021/acscatal.8b02616

3. F. E. Medina, R. P. P. Neves, M. J. Ramos and P. A. Fernandes.

A QM/MM study of the reaction mechanism of human β-ketoacyl reductase. Physical Chemistry Chemical Physics, 2017, 19, 347-355. DOI: 10.1039/C6CP07014K

2. G. A. Jaña, E. J. Delgado and F. E. Medina.

How important is the synclinal conformation of sulfonylureas to explain the inhibition of AHAS: a theoretical study. Journal of Chemical Information and Modeling, 2014, 54, 926-932. DOI: 10.1021/ci400721y

1. F. E. Medina, S. Aguila, M. C. Baratto, A. Martorana, R. Basosi, J. B. Alderete and R. Vazquez-Duhalt.

Prediction model based on decision tree analysis for laccase mediators. Enzyme and Microbial Technology, 2013, 52, 68-76. DOI: 10.1016/j.enzmictec.2012.10.009

4. Subvención a la Instalación en la Academia N° SA77210061 (Principal Investigator)

Organization Funding: Agencia Nacional de Investigación y Desarrollo (ANID). Universidad del Bı́o-Bı́o, Chile (2022-2024).

3. FONDECYT postdoctorado N° 3200304 (Principal Investigator)

Organization Funding: Agencia Nacional de Investigación y Desarrollo (ANID). Universidad Andrés Bello, Chile (2020-2021).

2. Italian SuperComputing Resource Allocation N° HP10CLKB7H (Co-Investigator)

Organization Funding: Italian SuperComputing Resource Allocation (ISCRA) - CINECA. Universidad Andrés Bello, Chile (2020-2021).

1. FONDECYT iniciación N° 11110159 (Technical Staff)

Organization Funding: Comisión Nacional de Investigación Cientı́fica y Tecnológica (CONICYT). Universidad Andrés Bello, Chile (2012-2013).

Advisor: Prof. Pedro A. Fernandes

Fatty Acid Synthase - Catalytic Mechanism. Doctoral Programe in Sustainable Chemistry, University of Porto, Portugal (2019).

Advisor: Prof. Joel B. Alderete

Diseño de Mediadores Laccasa por Métodos Químico Computacionales. Master in Science with major in Chemistry, Universidad de Concepción, Chile (2012).

Advisor: Prof. Galo Cárdenas

Propuesta proyecto implementación de contenedores para la separación de residuos en las escuelas y taller sobre importancia del reciclaje. Profesor en Ciencias Naturales con mención en Química, Universidad de Concepción, Chile (2008).