Detalhe da pesquisa
1.
Fundamentals behind the specificity of Cysteinyl-tRNA synthetase: MD and QM/MM joint investigations.
Proteins
; 91(3): 354-362, 2023 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36196751
2.
Applications and Potential of In Silico Approaches for Psychedelic Chemistry.
Molecules
; 28(16)2023 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37630218
3.
The Hydrolysis Rate of Paraoxonase-1 Q and R Isoenzymes: An In Silico Study Based on In Vitro Data.
Molecules
; 27(20)2022 Oct 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36296373
4.
Antagonizing binding of cell cycle and apoptosis regulatory protein 1 (CARP-1) to the NEMO/IKKγ protein enhances the anticancer effect of chemotherapy.
J Biol Chem
; 295(11): 3532-3552, 2020 03 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32024692
5.
Hydrolysis Mechanism of the Linkers by Matrix Metalloproteinase-9 Using QM/MM Calculations.
J Chem Inf Model
; 61(10): 5203-5211, 2021 10 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-34649435
6.
Molecular Dynamics Simulations of a Cytochrome P450 from Tepidiphilus thermophilus (P450-TT) Reveal How Its Substrate-Binding Channel Opens.
Molecules
; 26(12)2021 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34204747
7.
The K2(9-ethylguanine)122+ quadruplex is more stable to unimolecular dissociation than the K(9-ethylguanine)8+ quadruplex in the gas phase: a BIRD, energy resolved SORI-CID, IRMPD spectroscopic, and computational study.
Phys Chem Chem Phys
; 21(28): 15319-15326, 2019 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31243401
8.
Multiscale Computational Study on the Catalytic Mechanism of the Nonmetallo Amidase Maleamate Amidohydrolase (NicF).
J Phys Chem A
; 123(36): 7710-7719, 2019 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31433182
9.
We've Come a Long Way, Baby: Announcing a Special Issue to Commemorate the Publication of Molecule's 20,000th Paper.
Molecules
; 25(1)2019 Dec 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-31906207
10.
An Assessment of Computational Methods for Calculating Accurate Structures and Energies of Bio-Relevant Polysulfur/Selenium-Containing Compounds.
Molecules
; 23(12)2018 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30558190
11.
A water-mediated and substrate-assisted aminoacylation mechanism in the discriminating aminoacyl-tRNA synthetase GlnRS and non-discriminating GluRS.
Phys Chem Chem Phys
; 19(37): 25598-25609, 2017 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28905057
12.
Substrate-Assisted and Enzymatic Pretransfer Editing of Nonstandard Amino Acids by Methionyl-tRNA Synthetase.
Biochemistry
; 54(37): 5757-65, 2015 Sep 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-26322377
13.
Computational investigations on the catalytic mechanism of maleate isomerase: the role of the active site cysteine residues.
Phys Chem Chem Phys
; 16(24): 12462-74, 2014 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24827730
14.
The catalytic formation of leukotriene C4: a critical step in inflammatory processes.
Phys Chem Chem Phys
; 16(30): 16284-9, 2014 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24974917
15.
A multi-scale computational study on the mechanism of Streptococcus pneumoniae Nicotinamidase (SpNic).
Molecules
; 19(10): 15735-53, 2014 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-25268724
16.
Sulfilimine bond formation in collagen IV.
Chem Commun (Camb)
; 60(6): 646-657, 2024 Jan 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-38116662
17.
Computational Insights into Protein Aging: Spontaneous Deamidation of Glutamine.
J Phys Chem B
; 128(23): 5545-5556, 2024 Jun 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38815985
18.
Uncovering Structure-Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments.
ACS Chem Neurosci
; 15(5): 972-982, 2024 03 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38381069
19.
QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase.
J Biomol Struct Dyn
; : 1-9, 2024 Jan 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-38197420
20.
A molecular dynamics and quantum mechanics/molecular mechanics study of the catalytic reductase mechanism of methionine sulfoxide reductase A: formation and reduction of a sulfenic acid.
Biochemistry
; 52(10): 1814-27, 2013 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-23418817