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Gerd B. Rocha

Federal University of Paraíba

71

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2137

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Synthesis, Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives

2021 Journal of the Brazilian Chemical Society
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Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors

2021
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A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers.

2021 Journal of Biomolecular Structure & Dynamics
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Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics

2021 Journal of Biomolecular Structure & Dynamics
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GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.

2020 Journal of Molecular Modeling
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Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems

2020 Journal of Computational Chemistry
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Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening.

2020 Journal of Biomolecular Structure & Dynamics
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Synthesis, in silico Study, Theoretical Stereochemistry Elucidation and Antifungal Activity of New Imides Derived from Safrole

2020 Journal of the Brazilian Chemical Society
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PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules.

2020 Journal of Chemical Information and Modeling
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Synthesis, spectroscopic characterization, DFT studies, and preliminary antimicrobial evaluation of new antimony(III) and bismuth(III) complexes derived from 1,3,5-triazine

2019 Journal of Molecular Structure
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