Detalhe da pesquisa
1.
Mechanism of Peroxynitrite Interaction with Ferric M. tuberculosis Nitrobindin: A Computational Study.
Inorg Chem
; 63(21): 9907-9918, 2024 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38754069
2.
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.
J Chem Inf Model
; 64(10): 4047-4058, 2024 May 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-38710065
3.
Insights into the product release mechanism of dengue virus NS3 helicase.
Nucleic Acids Res
; 50(12): 6968-6979, 2022 07 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35736223
4.
Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species.
Inorg Chem
; 62(29): 11304-11317, 2023 Jul 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37439562
5.
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field.
J Chem Inf Model
; 63(2): 595-604, 2023 01 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36630702
6.
Acidity and nucleophilic reactivity of glutathione persulfide.
J Biol Chem
; 295(46): 15466-15481, 2020 11 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32873707
7.
Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols.
Chem Rev
; 119(19): 10829-10855, 2019 10 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31498605
8.
In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins.
Inorg Chem
; 59(6): 3631-3641, 2020 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32114760
9.
Spectroscopy in Complex Environments from QM-MM Simulations.
Chem Rev
; 118(7): 4071-4113, 2018 04 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29561145
10.
Kinetics, subcellular localization, and contribution to parasite virulence of a Trypanosoma cruzi hybrid type A heme peroxidase (TcAPx-CcP).
Proc Natl Acad Sci U S A
; 114(8): E1326-E1335, 2017 02 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28179568
11.
Naturally occurring fluorescence in frogs.
Proc Natl Acad Sci U S A
; 114(14): 3672-3677, 2017 04 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-28289227
12.
Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations.
Chemphyschem
; 20(19): 2451-2460, 2019 10 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-31365183
13.
Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain.
Bioorg Med Chem Lett
; 29(16): 2197-2202, 2019 08 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31257083
14.
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations.
J Chem Inf Model
; 59(1): 441-452, 2019 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30516994
15.
Mechanism of Sulfide Binding by Ferric Hemeproteins.
Inorg Chem
; 57(13): 7591-7600, 2018 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-29916710
16.
A quantitative model for oxygen uptake and release in a family of hemeproteins.
Bioinformatics
; 32(12): 1805-13, 2016 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27153569
17.
Tyrosine oxidation and nitration in transmembrane peptides is connected to lipid peroxidation.
Arch Biochem Biophys
; 622: 9-25, 2017 05 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28412156
18.
Evolutionary and Functional Relationships in the Truncated Hemoglobin Family.
PLoS Comput Biol
; 12(1): e1004701, 2016 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-26788940
19.
Structural Study of a Flexible Active Site Loop in Human Indoleamine 2,3-Dioxygenase and Its Functional Implications.
Biochemistry
; 55(19): 2785-93, 2016 05 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-27112409
20.
Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations.
Biochemistry
; 55(42): 5907-5916, 2016 Oct 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-27685475