Search Results - Urquiza-Carvalho, Gabriel A.

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  1. 1
    Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems

    Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems by Grillo, Igor Barden, Urquiza‐Carvalho, Gabriel A., Chaves, Elton José Ferreira, Rocha, Gerd Bruno

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  2. 2
    Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family

    Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family by Alves Silva, José Cícero, Barden Grillo, Igor, A. Urquiza-Carvalho, Gabriel, Bruno Rocha, Gerd

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  3. 3
    Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions

    Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions by Urquiza‐Carvalho, Gabriel A., Rocha, Gerd B., López, Rafael

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  4. 4
    The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling

    The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling by Munguba, Gabriel H. L., Urquiza-Carvalho, Gabriel A., Silva, Frederico T., Simas, Alfredo M.

    Published in Scientific reports
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  5. 5
    Quantum chemical descriptors based on semiempirical methods for large biomolecules

    Quantum chemical descriptors based on semiempirical methods for large biomolecules by Grillo, Igor B., Urquiza-Carvalho, Gabriel A., Rocha, Gerd B.

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  6. 6
    PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules

    PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules by Grillo, Igor Barden, Urquiza-Carvalho, Gabriel A, Rocha, Gerd Bruno

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  7. 7
    Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors

    Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors by Grillo, Igor Barden, Urquiza-Carvalho, Gabriel A, Bachega, José Fernando Ruggiero, Rocha, Gerd Bruno

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  8. 8
    Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets

    Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets by Urquiza-Carvalho, Gabriel Aires, Fragoso, Wallace Duarte, Rocha, Gerd Bruno

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  9. 9
    Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics

    Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics by Silva, José Cícero Alves, Chaves, Elton José Ferreira, de Carvalho, Gabriel Aires Urquiza, Rocha, Gerd Bruno

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  10. 10
    GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations

    GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations by Maia, Julio Daniel Carvalho, Urquiza Carvalho, Gabriel Aires, Mangueira, Carlos Peixoto, Santana, Sidney Ramos, Cabral, Lucidio Anjos Formiga, Rocha, Gerd B

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