Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors
Authors (first, second and last of 8)
Collection
XIX - Brazilian Symposium of Theoretical Chemistry (SBQT2017)
Guest edited by Kaline Coutinho and Willian R. Rocha
Editors
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Willian R. Rocha
Willian R. Rocha has a PhD degree in Chemistry from Universidade Federal de Minas Gerais (UFMG) in Brazil and is professor of chemistry at this same institution. He is research fellow of the Brazilian Agency CNPq, level 1C, and is a member of the Royal Society of Chemistry. His main research focus is on the application of theoretical methods and models to understand chemical processes involving transition metal compounds, both in ground and excited states, including homogeneous and enzymatic catalysis, reactive processes in solution and bioinorganic processes. He has supervised more than 20 students and published 110 articles.
Articles (28 in this collection)
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Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations
Authors (first, second and last of 10)
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Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics
Authors (first, second and last of 5)
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Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution
Authors (first, second and last of 4)
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The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey
Authors (first, second and last of 6)
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Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics
Authors (first, second and last of 9)
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Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation
Authors (first, second and last of 4)
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A genetic algorithm survey on closed-shell atomic nitrogen clusters employing a quantum chemical approach
Authors (first, second and last of 5)
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Synthesis, characterization, and NMR studies of 1,2,3-triazolium ionic liquids: a good perspective regarding cytotoxicity
Authors (first, second and last of 6)
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Two different pathways for assembling bis-urea in benzene and toluene
Authors (first, second and last of 4)
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A computational investigation on the antioxidant potential of myricetin 3,4′-di-O-α-L-rhamnopyranoside
Authors (first, second and last of 7)
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Theoretical study of the NMR chemical shift of Xe in supercritical condition
Authors (first, second and last of 5)
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