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List of works by Jerônimo Lameira

A Computational Analysis of Indomethacin Derivative as Tubulin Inhibitor: Insights into Development of Chemotherapeutic Agents

scientific article published on 01 January 2016

A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis.

scientific article

A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

scientific article

A theoretical study of phenolic compounds with antioxidant properties

scientific article published on 29 November 2006

Analysis of the structure of calpain-10 and its interaction with the protease inhibitor SNJ-1715.

scientific article published on 17 July 2013

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism

scientific article published on 10 March 2020

Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer

scientific article

Catalysis by solvation rather than the desolvation effect: exploring the catalytic efficiency of SAM-dependent chlorinase

scientific article published in August 2017

Combined kinetic studies and computational analysis on kojic acid analogous as tyrosinase inhibitors.

scientific article published on 7 July 2014

Computational Investigation of Bisphosphate Inhibitors of 3-Deoxy-d-manno-octulosonate 8-phosphate Synthase

scientific article published on 27 June 2019

Computational analyses of interactions between ALK-5 and bioactive ligands: insights for the design of potential anticancer agents.

scientific article published on 13 November 2017

Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study

scientific article published on 25 January 2011

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

scientific article published on 18 September 2012

Computational study of conformational changes in human 3-hydroxy-3-methylglutaryl coenzyme reductase induced by substrate binding

scientific article published on 28 January 2019

Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

scientific article published in November 2013

Computed insight into a peptide inhibitor preventing the induced fit mechanism of MurA enzyme from Pseudomonas aeruginosa

scientific article published on 13 October 2016

Crystal structure of Leishmania mexicana cysteine protease B in complex with a high-affinity azadipeptide nitrile inhibitor

scientific article published on 06 September 2020

Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L

scientific article published on 16 November 2020

Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions

scientific article published on 11 February 2016

Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase

scientific article published on 04 May 2011

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors

scientific article published on 27 January 2020

Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors ⬇️

scientific article published on 06 July 2020

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles

scientific article published on 01 September 2018

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling

scientific article published on 23 January 2020

Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

scientific article published on 17 December 2019

Facile Synthesis and Metabolic Incorporation of m-DAP Bioisosteres Into Cell Walls of Live Bacteria

scientific article published on 20 October 2020

Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis

scientific article

In silico identification of natural products with anticancer activity using a chemo-structural database of Brazilian biodiversity

scientific article published on 14 August 2019

Inhibition of tyrosinase by 4H-chromene analogs: Synthesis, kinetic studies, and computational analysis

scientific article

Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization

scientific article

Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor

scientific article published on 13 April 2012

Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins

scientific article published on 31 July 2017

Optimization strategy of single-digit nanomolar cross-class inhibitors of mammalian and protozoa cysteine proteases

scientific article published on 24 June 2020

Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

scientific article

Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy

scientific article published on 04 November 2019

Protein-ligand interaction study of CpOGA in complex with GlcNAcstatin

scientific article published on 27 November 2012

Quantitative exploration of the molecular origin of the activation of GTPase

scientific article

Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc.

scientific article published in May 2010

Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems.

scientific article

Structural analysis of viral infectivity factor of HIV type 1 and its interaction with A3G, EloC and EloB

scientific article (publication date: 2014)

Structural and Evolutionary Analyses of Leishmania Alba Proteins

scientific article published on 25 August 2017

Structural and functional features of enzymes of Mycobacterium tuberculosis peptidoglycan biosynthesis as targets for drug development.

scientific article

Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis

scientific article published on 18 February 2012

Targeting Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1: A Structure-based Virtual Screening Approach to Find Novel Inhibitors

scientific article published on 25 October 2019

Targeting the cell wall of Mycobacterium tuberculosis: a molecular modeling investigation of the interaction of imipenem and meropenem with L,D-transpeptidase 2.

scientific article published on 12 March 2015

The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

scientific article published on 01 March 2013

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

scientific article published on 12 April 2019

Unraveling the Addition-Elimination Mechanism of EPSP Synthase through Computer Modeling

scientific article published on 22 August 2017

Unraveling the conformational dynamics of glycerol 3-phosphate dehydrogenase, a nicotinamide adenine dinucleotide-dependent enzyme of Leishmania mexicana

scientific article published on 25 March 2020

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