Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations von DA COSTA, Roner F, FREIRE, Valder N, BEZERRA, Eveline M, CAVADA, Benildo S, CAETANO, Ewerton W. S, DE LIMA FILHO, Jose L, ALBUQUERQUE, Eudenilson L

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mTOR-mLST8 interaction: hot spot identification through quantum biochemistry calculations von Santos de Oliveira, Francisco Lucas, Vieira Carletti, Jaqueline, Azevedo, Francisca Fernanda Nunes, Freitas de Sousa, Francisca Joseli, Caetano, Ewerton W. S, Freire, Valder Nogueira, Zanatta, Geancarlo

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First-generation antipsychotic haloperidol: optical absorption measurement and structural, electronic, and optical properties of its anhydrous monoclinic crystal by first-principle... von Zanatta, Geancarlo, da Silva, Mauricélio Bezerra, A. da Silva, José J., dos Santos, Regina C. R., Sales, Francisco A. M., Gottfried, Carmem, S. Caetano, Ewerton W., Freire, Valder N.

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A quantum biochemistry investigation of willardiine partial agonism in AMPA receptors von Lima Neto, José X, Fulco, Umberto L, Albuquerque, Eudenilson L, Corso, Gilberto, Bezerra, Eveline M, Caetano, Ewerton W S, da Costa, Roner F, Freire, Valder N

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Antipsychotic Haloperidol Binding to the Human Dopamine D3 Receptor: Beyond Docking Through QM/MM Refinement Toward the Design of Improved Schizophrenia Medicines von Zanatta, Geancarlo, Nunes, Gustavo, Bezerra, Eveline M, da Costa, Roner F, Martins, Alice, Caetano, Ewerton W. S, Freire, Valder N, Gottfried, Carmem

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Inactivation of Ovine Cyclooxygenase-1 by Bromoaspirin and Aspirin: A Quantum Chemistry Description von Barroso-Neto, Ito L, Marques, João Paulo C, da Costa, Roner F, Caetano, Ewerton W. S, Cavada, Benildo S, Gottfried, Carmem, Freire, Valder N

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Two Binding Geometries for Risperidone in Dopamine D3 Receptors: Insights on the Fast-Off Mechanism through Docking, Quantum Biochemistry, and Molecular Dynamics Simulations von Zanatta, Geancarlo, Della Flora Nunes, Gustavo, Bezerra, Eveline M, da Costa, Roner F, Martins, Alice, Caetano, Ewerton W. S, Freire, Valder N, Gottfried, Carmem

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Characterization of the binding interaction between atrazine and human serum albumin: Fluorescence spectroscopy, molecular dynamics and quantum biochemistry von França, Victor L.B., Amaral, Jackson L., Martins, Yandara A., Caetano, Ewerton W.S., Brunaldi, Kellen, Freire, Valder N.

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The vibrational properties of the bee-killer imidacloprid insecticide: A molecular description von Moreira, Antônio A.G., De Lima-Neto, Pedro, Caetano, Ewerton W.S., Barroso-Neto, Ito L., Freire, Valder N.

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DFT Calculations with van der Waals Interactions of Hydrated Calcium Carbonate Crystals CaCO3·(H2O, 6H2O): Structural, Electronic, Optical, and Vibrational Properties von Costa, Stefane N, Freire, Valder N, Caetano, Ewerton W. S, Maia, Francisco F, Barboza, Carlos A, Fulco, Umberto L, Albuquerque, Eudenilson L

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Solid state properties of hydroxyurea: Optical absorption measurement and DFT calculations von Silva, Bruno P., Lemes, Romelia P. G., Zanatta, Geancarlo, Rodrigues dos Santos, Regina Claudia, de Lima-Neto, Pedro, Caetano, Ewerton W. S., Freire, Valder N.

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Quantum binding energy features of the T3-785 collagen-like triple-helical peptide von Bezerra, Katyanna S., Oliveira, Jonas I. N., Lima Neto, José X., Albuquerque, Eudenilson L., Caetano, Ewerton W. S., Freire, Valder N., Fulco, Umberto L.

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Quantum molecular modelling of ibuprofen bound to human serum albumin von Dantas, Diego S., Oliveira, Jonas I. N., Lima Neto, José X., da Costa, Roner F., Bezerra, Eveline M., Freire, Valder N., Caetano, Ewerton W. S., Fulco, Umberto L., Albuquerque, Eudenilson L.

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Controlled Release of Nor-[beta]-lapachone by PLGA Microparticles: A Strategy for Improving Cytotoxicity against Prostate Cancer Cells von Costa, Marcilia P, Feitosa, Anderson C S, Oliveira, Fatima C E, Cavalcanti, Bruno C, Silva, Eufrânio N da, Dias, Gleiston G, Sales, Francisco A M, Sousa, Bruno L, Barroso-Neto, Ito L, Pessoa, Claudia, Caetano, Ewerton W S, Fiore, Stefano Di, Fischer, Rainer, Ladeira, Luiz O, Freire, Valder N

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Computational electronic structure of the bee killer insecticide imidacloprid von Moreira, Antônio A. G., De Lima-Neto, Pedro, Caetano, Ewerton W. S., Barroso-Neto, Ito L., Freire, Valder N.

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Controlled Release of Nor-β-lapachone by PLGA Microparticles: A Strategy for Improving Cytotoxicity against Prostate Cancer Cells von Costa, Marcilia P, Feitosa, Anderson C S, Oliveira, Fátima C E, Cavalcanti, Bruno C, da Silva, Eufrânio N, Dias, Gleiston G, Sales, Francisco A M, Sousa, Bruno L, Barroso-Neto, Ito L, Pessoa, Cláudia, Caetano, Ewerton W S, Di Fiore, Stefano, Fischer, Rainer, Ladeira, Luiz O, Freire, Valder N

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Encapsulation of nor-β-lapachone into poly(d,l)-lactide- co -glycolide (PLGA) microcapsules: full characterization, computational details and cytotoxic activity against human cance... von Costa, Marcília P, Feitosa, Anderson C S, Oliveira, Fátima C E, Cavalcanti, Bruno C, Dias, Gleiston G, Caetano, Ewerton W S, Sales, Francisco A M, Freire, Valder N, Di Fiore, Stefano, Fischer, Rainer, Ladeira, Luiz O, da Silva Júnior, Eufrânio N, Pessoa, Claudia

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Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater von Bezerra, Eveline, Bezerra-Neto, João, Sales, Francisco, Dos Santos, Ricardo, Martins, Alice, De Lima-Neto, Pedro, Caetano, Ewerton, Albuquerque, Eudenilson, Freire, Valder

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Optical absorption of the antitrypanocidal drug benznidazole in water von Bezerra, Eveline M, Bezerra-Neto, João R, Sales, Francisco A M, dos Santos, Ricardo P, Martins, Alice M C, de Lima-Neto, Pedro, Caetano, Ewerton W S, Albuquerque, Eudenilson L, Freire, Valder N

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Investigating the molecular crystals of L-Alanine, DL-Alanine, β-Alanine, and Alanine hydrogen chloride: Experimental and DFT analysis of structural and optoelectronic properties von Caetano, Ewerton W.S., Silva, José B., Bruno, César H.V., Albuquerque, Eudenilson L., e Silva, Bruno P., dos Santos, Regina C.R., Teixeira, Alexandre M.R., Freire, Valder N.

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