Alchemical Calculation of Relative Free Energies for Charge-Changing Mutations at Protein–Protein Interfaces Considering Fixed and Variable Protonation States von Hernández González, Jorge Enrique, de Araujo, Alexandre Suman

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Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach von Hernández Alvarez, Lilian, Barreto Gomes, Diego Enry, Hernández González, Jorge Enrique, Pascutti, Pedro Geraldo

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Tetracycline Derivatives Inhibit Plasmodial Cysteine Protease Falcipain‑2 through Binding to a Distal Allosteric Site von Hernández González, Jorge Enrique, Alberca, Lucas N, Masforrol González, Yordanka, Reyes Acosta, Osvaldo, Talevi, Alan, Salas-Sarduy, Emir

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Protein allosteric site identification using machine learning and per amino acid residue reported internal protein nanoenvironment descriptors von Omage, Folorunsho Bright, Salim, José Augusto, Mazoni, Ivan, Yano, Inácio Henrique, Borro, Luiz, Gonzalez, Jorge Enrique Hernández, de Moraes, Fabio Rogerio, Giachetto, Poliana Fernanda, Tasic, Ljubica, Arni, Raghuvir Krishnaswamy, Neshich, Goran

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Water Bridges Play a Key Role in Affinity and Selectivity for Malarial Protease Falcipain‑2 von Hernández González, Jorge Enrique, Hernández Alvarez, Lilian, Leite, Vitor B. P, Pascutti, Pedro Geraldo

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Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L von Hernández González, Jorge Enrique, García-Fernández, Rossana, Valiente, Pedro Alberto

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Insights into the Interactions of Fasciola hepatica Cathepsin L3 with a Substrate and Potential Novel Inhibitors through In Silico Approaches von Hernández Alvarez, Lilian, Naranjo Feliciano, Dany, Hernández González, Jorge Enrique, Soares, R O, Soares, Rosemberg de Oliveira, Barreto Gomes, Diego Enry, Pascutti, Pedro Geraldo

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Prediction of Noncompetitive Inhibitor Binding Mode Reveals Promising Site for Allosteric Modulation of Falcipain‑2 von Hernández González, Jorge Enrique, Hernández Alvarez, Lilian, Pascutti, Pedro Geraldo, Leite, Vitor B. P

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In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2 von Hernández González, Jorge Enrique, Salas-Sarduy, Emir, Hernández Alvarez, Lilian, Barreto Gomes, Diego Enry, Pascutti, Pedro Geraldo, Oostenbrink, Chris, Leite, Vitor B. P.

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Statistical approaches enabling technology-specific assay interference prediction from large screening data sets von Palmacci, Vincenzo, Hirte, Steffen, Hernández González, Jorge Enrique, Montanari, Floriane, Kirchmair, Johannes

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Brown Spider Venom Phospholipase-D Activity upon Different Lipid Substrates von Chaves-Moreira, Daniele, Gremski, Luiza Helena, de Moraes, Fábio Rogério, Vuitika, Larissa, Wille, Ana Carolina Martins, Hernández González, Jorge Enrique, Chaim, Olga Meiri, Senff-Ribeiro, Andrea, Arni, Raghuvir Krishnaswamy, Veiga, Silvio Sanches

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Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m7GTP cap recognition von Hernández-Alvarez, Lilian, Oliveira Jr, Antonio B, Hernández-González, Jorge Enrique, Chahine, Jorge, Pascutti, Pedro Geraldo, de Araujo, Alexandre Suman, de Souza, Fátima Pereira

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Predicting binding modes of reversible peptide‐based inhibitors of falcipain‐2 consistent with structure–activity relationships von Hernández González, Jorge Enrique, Hernández Alvarez, Lilian, Pascutti, Pedro Geraldo, Valiente, Pedro A.

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Necrotic activity of ExhC from Mammaliicoccus sciuri is mediated by specific amino acid residues von Gismene, Carolina, González, Jorge Enrique Hernández, de Freitas Calmon, Marília, Nascimento, Andrey Fabricio Ziem, Santisteban, Angela Rocio Niño, Calil, Felipe Antunes, da Silva, Alana Della Torre, Rahal, Paula, Góes, Rejane Maira, Arni, Raghuvir Krishnaswamy, Mariutti, Ricardo Barros

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Comparative Biochemical, Structural, and Functional Analysis of Recombinant Phospholipases D from Three Loxosceles Spider Venoms von da Justa, Hanna Câmara, Hernández González, Jorge Enrique, Vuitika, Larissa, Mariutti, Ricardo Barros, Magnago, Pedro Augusto Martinho, de Moraes, Fábio Rogério, Senff-Ribeiro, Andrea, Gremski, Luiza Helena, Arni, Raghuvir Krishnaswamy, Veiga, Silvio Sanches

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Staphylococcus aureus Exfoliative Toxin E, Oligomeric State and Flip of P186: Implications for Its Action Mechanism von Gismene, Carolina, Hernández González, Jorge Enrique, Santisteban, Angela Rocio Niño, Ziem Nascimento, Andrey Fabricio, dos Santos Cunha, Lucas, de Moraes, Fábio Rogério, de Oliveira, Cristiano Luis Pinto, Oliveira, Caio C., Jocelan Scarin Provazzi, Paola, Pascutti, Pedro Geraldo, Arni, Raghuvir Krishnaswamy, Barros Mariutti, Ricardo

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Molecular Cloning and AlphaFold Modeling of Thyrotropin (ag-TSH) From the Amazonian Fish Pirarucu (Arapaima gigas) von Freire, Renan Passos, Hernandez-Gonzalez, Jorge Enrique, Lima, Eliana Rosa, Suzuki, Miriam Fussae, Oliveira, João Ezequiel de, Torati, Lucas Simon, Bartolini, Paolo, Soares, Carlos Roberto Jorge

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Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships: Binding Modes of Peptide-Based Inhibitors to FP-2 von Hernández González, Jorge Enrique, Hernández Alvarez, Lilian, Pascutti, Pedro Geraldo, Valiente, Pedro A.

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Comparative Biochemical, Structural, and Functional Analysis of Recombinant Phospholipases D from Three ILoxosceles/I Spider Venoms von da Justa, Hanna Câmara, Hernández González, Jorge Enrique, Vuitika, Larissa, Mariutti, Ricardo Barros, Magnago, Pedro Augusto Ma, de Moraes, Fábio Rogério, Senff-Ribeiro, Andrea, Gremski, Luiza Helena, Arni, Raghuvir Krishnaswamy, Veiga, Silvio Sanches

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Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m 7 GTP cap recognition von Hernández-Alvarez, Lilian, Oliveira, Jr, Antonio B, Hernández-González, Jorge Enrique, Chahine, Jorge, Pascutti, Pedro Geraldo, de Araujo, Alexandre Suman, de Souza, Fátima Pereira

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