GONZALO ALFREDO JAÑA VILLALOBOS

    • 104 Citas
    • 5 Índice H
    20032019
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    Resultado de la investigación 2003 2019

    • 104 Citas
    • 5 Índice H
    • 22 Article
    2019
    2 Citas (Scopus)

    Modulation of glucan-enzyme interactions by domain V in GTF-SI from Streptococcus mutans

    Osorio, M. I., Zúñiga, M. A., Mendoza, F., Jaña, G. A. & Jiménez, V. A., 1 ene 2019, En : Proteins: Structure, Function and Bioinformatics. 87, 1, p. 74-80 7 p.

    Resultado de la investigación: Article

    Streptococcus mutans
    Glucans
    alternansucrase
    Modulation
    Enzymes
    Molecular modeling
    Paclitaxel
    Microtubules
    Association reactions
    Tubulin
    International System of Units
    Arginine
    enzymes
    sucrose
    Molecular Dynamics Simulation
    2018
    2 Citas (Scopus)

    A QM/MM approach on the structural and stereoelectronic factors governing glycosylation by GTF-SI from: Streptococcus mutans

    Jaña, G. A., Mendoza, F., Osorio, M. I., Alderete, J. B., Fernandes, P. A., Ramos, M. J. & Jiménez, V. A., 1 ene 2018, En : Organic and Biomolecular Chemistry. 16, 14, p. 2438-2447 10 p.

    Resultado de la investigación: Article

    streptococcus
    Glycosylation
    Streptococcus mutans
    International System of Units
    Sucrose
    1 Cita (Scopus)
    Molecular modeling
    Excipients
    Microtubules
    Modulation
    Association reactions
    2017
    1 Cita (Scopus)

    A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach

    Alvarado, O., Lizana, I., Jaña, G., Tuñon, I. & Delgado, E., 1 ene 2017, En : Chemical Physics Letters. 677, p. 30-34 5 p.

    Resultado de la investigación: Article

    Density functional theory
    Methanol
    Gases
    vapor phases
    density functional theory
    4 Citas (Scopus)
    Molecular Dynamics Simulation
    Tubulin
    mutations
    Free energy
    Molecular dynamics
    2015
    1 Cita (Scopus)
    Tablets
    Students
    Calcium Carbonate
    Switches
    3 Citas (Scopus)

    New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical Approach

    Lizana, I., Jaña, G. A. & Delgado, E. J., 24 ago 2015, En : Journal of Chemical Information and Modeling. 55, 8, p. 1640-1644 5 p.

    Resultado de la investigación: Article

    Pyruvic Acid
    Atoms
    Molecular Dynamics Simulation
    Protons
    energy
    2014
    4 Citas (Scopus)

    A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS

    Sánchez, L., Jaña, G. A. & Delgado, E. J., 5 mar 2014, En : Journal of Computational Chemistry. 35, 6, p. 488-494 7 p.

    Resultado de la investigación: Article

    Pathway
    Proton transfer
    Cycle
    Acids
    Thiamine Pyrophosphate
    3 Citas (Scopus)
    Gibbs free energy
    Conformations
    Theoretical Models
    Molecular orbitals
    energy
    2013
    3 Citas (Scopus)

    Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate

    Jaña, G. A. & Delgado, E. J., sep 2013, En : Journal of Molecular Modeling. 19, 9, p. 3799-3803 5 p.

    Resultado de la investigación: Article

    thiamine
    Thiamine Pyrophosphate
    diphosphates
    Ionization
    Carrier concentration
    2012
    5 Citas (Scopus)

    Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP

    Alvarado, O., Jaña, G. & Delgado, E. J., 1 ago 2012, En : Journal of Computer-Aided Molecular Design. 26, 8, p. 977-982 6 p.

    Resultado de la investigación: Article

    Thiamine Pyrophosphate
    pyruvates
    Pyruvic Acid
    thiamine
    diphosphates
    2011
    7 Citas (Scopus)

    A QM/MM study on the last two steps of the catalytic cycle of acetohydroxyacid synthase

    Jaña, G., Jiménez, V., Villà-Freixa, J., Prat-Resina, X., Delgado, E. & Alderete, J. B., 1 ene 2011, En : Computational and Theoretical Chemistry. 966, 1-3, p. 159-166 8 p.

    Resultado de la investigación: Article

    diphosphates
    Thiamine Pyrophosphate
    Potential energy surfaces
    thiamine
    amino acids
    4 Citas (Scopus)

    Density-functional study on the equilibria in the ThDP activation

    Delgado, E. J., Alderete, J. B. & Jaña, G. A., nov 2011, En : Journal of Molecular Modeling. 17, 11, p. 2735-2739 5 p.

    Resultado de la investigación: Article

    Ionization
    Chemical activation
    activation
    ionization
    Thermodynamics
    2 Citas (Scopus)

    On the inhibition of AHAS by chlorimuron ethyl: A theoretical study

    Jaña, G. A., Alderete, J. B. & Delgado, E. J., 18 nov 2011, En : Chemical Physics Letters. 516, 4-6, p. 239-243 5 p.

    Resultado de la investigación: Article

    Herbicides
    herbicides
    Computational chemistry
    Quantum chemistry
    computational chemistry
    2010
    12 Citas (Scopus)

    Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP - intermediate

    Jaña, G., Jiménez, V., Villà-Freixa, J., Prat-Resina, X., Delgado, E. & Alderete, J., 28 abr 2010, En : Proteins: Structure, Function and Bioinformatics. 78, 7, p. 1774-1788 15 p.

    Resultado de la investigación: Article

    Pyruvic Acid
    Thiamine Pyrophosphate
    Molecular Dynamics Simulation
    Molecular dynamics
    Catalytic Domain
    2009
    4 Citas (Scopus)

    Quantitative prediction of solvation free energy in octanol of organic compounds

    Delgado, E. J. & Jaña, G. A., mar 2009, En : International Journal of Molecular Sciences. 10, 3, p. 1031-1044 14 p.

    Resultado de la investigación: Article

    Octanols
    Alkanes
    Alkynes
    Ethers
    Solvation
    2006
    2 Citas (Scopus)

    DFT derived solvation models for organic compounds in alkane solvents

    Delgado, E. J., Alderete, J. B. & Jaña, G. A., 20 jun 2006, En : Chemical Physics. 325, 2-3, p. 220-224 5 p.

    Resultado de la investigación: Article

    Alkanes
    Solvation
    organic compounds
    Organic compounds
    alkanes
    2004
    4 Citas (Scopus)

    On the aggregation state and QSPR models. The solubility of herbicides as a case study

    Delgado, E. J., Alderete, J. B., Matamala, A. R. & Jaña, G. A., may 2004, En : Journal of Chemical Information and Computer Sciences. 44, 3, p. 958-963 6 p.

    Resultado de la investigación: Article

    Herbicides
    aggregation
    Agglomeration
    Solubility
    interpretation
    25 Citas (Scopus)

    Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds

    Estrada, E., Delgado, E. J., Alderete, J. B. & Jaña, G. A., 15 nov 2004, En : Journal of Computational Chemistry. 25, 14, p. 1787-1796 10 p.

    Resultado de la investigación: Article

    Solubility
    Organic compounds
    Descriptors
    Connectivity
    Modeling
    2003
    15 Citas (Scopus)
    ownership structure
    Organic compounds
    Sorption
    Soils
    graph theory