Exploring human porphobilinogen synthase metalloprotein by quantum biochemistry and evolutionary methods

U L Fulco , J I N Oliveira , L D Machado , J X Lima Neto
Metallomics 13 ( 4)

2021
Quantum binding energy features of the drug olmesartan bounded to angiotensin type-1 receptor in the therapeutics of stroke

Stephany Campanelli Esmaile , Daniel Melo de Oliveira Campos , Maria Karolaynne da Silva , Katyanna Sales Bezerra
New Journal of chemistry 45 19487 -19496

4
2021
A quantum biochemistry investigation of cancer immunotherapy.

E.L. Albuquerque , Ana Beatriz M.L.A. Tavares , L.R. da Silva , J.X. Lima-Neto
Journal of Clinical Oncology 35

2017
In silico approach to inhibit the checkpoint protein PD-1by the monoclonal antibody nivolumab.

E.L. Albuquerque , Ana Beatriz M.L.A. Tavares , J.X. Lima-Neto , U.L. Fulco
Journal of Clinical Oncology 36 ( 15_suppl) e15089 -e15089

2018
Individual Nest Site Selection in Hawksbill Turtles Within and Between Nesting Seasons

Armando José Barsante Santos , José Xavier Lima Neto , Daniel Henrique Gil Vieira , Lourival Dutra Neto
Chelonian Conservation and Biology 15 ( 1) 109 -114

11
2016
Investigation of protein-protein interactions and hotspot region on the NSP7-NSP8 binding site in NSP12 of SARS-CoV-2

José Xavier Lima Neto , Katyanna Sales Bezerra , Emmanuel Duarte Barbosa , Roniel Lima Araujo
Frontiers in Molecular Biosciences 10 1325588 -1325588

1
2024
Quantum binding energy features of the drug olmesartan bound to angiotensin type-1 receptors in the therapeutics of stroke

Stephany Campanelli Esmaile , Katyanna Sales Bezerra , Daniel Melo de Oliveira Campos , Maria Karolaynne da Silva
New Journal of Chemistry 45 ( 41) 19487 -19496

4
2021
A quantum biochemistry model of the interaction between the estrogen receptor and the two antagonists used in breast cancer treatment

KB Mota , JX Lima Neto , AH Lima Costa , JIN Oliveira
Computational and Theoretical Chemistry 1089 21 -27

18
2016
Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations

R.L. Araújo , J.X. Lima Neto , J.M. Henriques , R.M. Tromer
Chemical Physics Letters 761 138033

2020
A quantum biochemistry investigation of the protein–protein interactions for the description of allosteric modulation on biomass-degrading chimera

Sérgio Ruschi Bergamachi Silva , José Xavier de Lima Neto , Carlos Alessandro Fuzo , Umberto Laino Fulco
Physical Chemistry Chemical Physics 22 ( 44) 25936 -25948

2020
In Silico Evaluation of the Binding Energies of Androgen Receptor Agonists in Wild-Type and Mutational Models

Ana Camila Campelo Albuquerque , Katyanna Sales Bezerra , Jéssica de Fátima Vianna , Sabrynna Oliveira Batista
The Journal of Physical Chemistry B 127 ( 27) 5005–5017 -5005–5017

7
2023
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective

Aranthya Hevelly Lima Costa , Katyanna Sales Bezerra , José Xavier de Lima Neto , Jonas Ivan Nobre Oliveira
The Journal of Physical Chemistry B 127 9461−9475 -9461−9475

2
2023
Exploring the Spike-hACE 2 Residue--Residue Interaction in Human Coronaviruses SARS-CoV-2, SARS-CoV, and HCoV-NL63

José X Lima Neto , Davi S Vieira , Jones de Andrade , Umberto Laino Fulco
Journal of Chemical Information and Modeling 62 ( 11) 2857 -2868

2
2022
Quantum biochemical investigation of Lys49-PLA2 from Bothrops moojeni

ED Barbosa , JX Lima Neto , KS Bezerra , JIN Oliveira
The Journal of Physical Chemistry B 125 ( 47) 12972 -12980

7
2021
Quantum Biochemical Investigation of Lys49-PLA₂ from Bothrops moojeni

ED Barbosa , JX Lima Neto , KS Bezerra , JIN Oliveira

2021
Figure Credits

EL Albuquerque , UL Fulco , VN Freire , EWS Caetano

New ethionamide boosters and EthR2: structural and energetic analysis

JF Vianna , KS Bezerra , AH Lima Costa , ED Barbosa
Physical Chemistry Chemical Physics 23 ( 40) 23233 -23241

6
2021
Blockade of the checkpoint PD-1 by its ligand PD-L1 and the immuno-oncological drugs pembrolizumab and nivolumab

Ana Beatriz MLA Tavares , JX Lima Neto , UL Fulco , EL Albuquerque
Physical Chemistry Chemical Physics 23 ( 37) 21207 -21217

4
2021
First-principles study of solid-state properties of adrenergic neurotransmitters, orthorhombic noradrenaline, and monoclinic adrenaline

RL Araújo , JX Lima Neto , CA Barboza , JIN Oliveira
Journal of applied physics 129 ( 23)

1
2021