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1.
Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach.
J Comput Chem
; 44(26): 2086-2095, 2023 10 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-37357616
2.
Theoretical understanding of the effect of specifically adsorbed halide anions on Cu-catalyzed CO2 electroreduction activity and product selectivity.
Phys Chem Chem Phys
; 25(35): 23977-23987, 2023 Sep 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-37644839
3.
Study on the Biomolecular Competitive Mechanism of Polybrominated Diphenyl Ethers and Their Derivatives on Thyroid Hormones.
Molecules
; 28(21)2023 Oct 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-37959791
4.
Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors.
J Chem Inf Model
; 58(5): 968-981, 2018 05 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-29620886
5.
Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water.
Biochim Biophys Acta
; 1864(3): 268-279, 2016 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-26708480
6.
Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design.
PLoS Comput Biol
; 12(8): e1005057, 2016 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27560145
7.
Amino acid networks in a (ß/α)8 barrel enzyme change during catalytic turnover.
J Am Chem Soc
; 136(19): 6818-21, 2014 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-24766576
8.
CmCML11 interacts with CmCAMTA5 to enhance γ-aminobutyric acid (GABA) accumulation by regulating GABA shunt in fresh-cut cantaloupe.
Plant Physiol Biochem
; 206: 108217, 2024 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-38039581
9.
Phosphatidylinositol-specific phospholipase C-associated phospholipid metabolism mediates DcGLRs channel to promote calcium influx under CaCl2 treatment in shredded carrots during storage.
Int J Biol Macromol
; 270(Pt 2): 132517, 2024 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-38777008
10.
Exogenous CaCl2 reduces the oxidative cleavage of carotenoids in shredded carrots by targeting CAMTA4-mediated transcriptional repression of carotenoid degradation pathway.
Plant Physiol Biochem
; 212: 108732, 2024 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-38761546
11.
Genome-wide identification and role of HSFs in antioxidant response of hot water treated zucchini fruit during cold storage.
Plant Physiol Biochem
; 212: 108743, 2024 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-38788295
12.
Exogenous chlorogenic acid inhibits quality deterioration in fresh-cut potato slices.
Food Chem
; 446: 138866, 2024 Jul 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38430769
13.
Glutamate application maintains quality and antioxidant capacity of fresh-cut carrots by modulating GABA shunt, phenylpropanoid and ROS metabolism.
Food Chem
; 443: 138545, 2024 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-38306904
14.
Modified stainless steel wires with superwettability for highly efficient in-tube solid-phase microextraction.
J Chromatogr A
; 1697: 463988, 2023 May 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-37071965
15.
Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?
J Chem Theory Comput
; 15(4): 2433-2443, 2019 Apr 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-30811931
16.
Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools.
Catalysts
; 6(6)2016 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-27885336
17.
Protonation states and catalysis: Molecular dynamics studies of intermediates in tryptophan synthase.
Protein Sci
; 25(1): 166-83, 2016 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-26013176
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