Detalhe da pesquisa
1.
Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein-Ligand Binding Interfaces in Solution.
Chemphyschem
; 25(1): e202300636, 2024 Jan 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37955910
2.
Unraveling the Catalytic Mechanism of ß-Cyclodextrin in the Vitamin D Formation.
J Chem Inf Model
; 64(9): 3865-3873, 2024 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38598310
3.
PyrAtes: Modular Organic Salts with Large Stokes Shifts for Fluo-rescence Microscopy.
Angew Chem Int Ed Engl
; 63(19): e202318127, 2024 May 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38570814
4.
Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning.
J Chem Inf Model
; 63(15): 4623-4632, 2023 08 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37479222
5.
Unravelling the Turn-On Fluorescence Mechanism of a Fluorescein-Based Probe in GABAA Receptors.
Angew Chem Int Ed Engl
; 61(30): e202205198, 2022 07 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35482315
6.
Deciphering the Chemical Basis of Fluorescence of a Selenium-Labeled Uracil Probe when Bound at the Bacterial Ribosomal A-Site.
Chemistry
; 27(15): 4927-4931, 2021 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33368691
7.
Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine-Substituted Spiropyran Probes.
Chemistry
; 26(57): 13039-13045, 2020 Oct 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-32368812
8.
A Supramolecular Stabilizer of the 14-3-3ζ/ERα Protein-Protein Interaction with a Synergistic Mode of Action.
Angew Chem Int Ed Engl
; 59(13): 5284-5287, 2020 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31814236
9.
Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.
Org Biomol Chem
; 17(17): 4350-4358, 2019 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30977502
10.
Reaction mechanism of nucleoside 2'-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate.
Org Biomol Chem
; 17(34): 7891-7899, 2019 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31397456
11.
Arginine mimetic appended peptide-based probes for fluorescence turn-on detection of 14-3-3 proteins.
Org Biomol Chem
; 17(17): 4359-4363, 2019 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30977756
12.
Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule.
J Comput Aided Mol Des
; 33(7): 627-644, 2019 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31152293
13.
DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics.
Phys Chem Chem Phys
; 21(17): 8614-8618, 2019 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30801589
14.
Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNA.
Phys Chem Chem Phys
; 21(32): 17971-17977, 2019 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31384846
15.
Structure-based domain assignment in Leishmania infantum EndoG: characterization of a pH-dependent regulatory switch and a C-terminal extension that largely dictates DNA substrate preferences.
Nucleic Acids Res
; 45(15): 9030-9045, 2017 Sep 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28911117
16.
Engineering Erg10 Thiolase from Saccharomyces cerevisiae as a Synthetic Toolkit for the Production of Branched-Chain Alcohols.
Biochemistry
; 57(8): 1338-1348, 2018 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29360348
17.
A Series of Enthalpically Optimized Docetaxel Analogues Exhibiting Enhanced Antitumor Activity and Water Solubility.
J Nat Prod
; 81(3): 524-533, 2018 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-29359935
18.
Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B.
J Comput Aided Mol Des
; 31(10): 915-928, 2017 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-28900796
19.
Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations.
Phys Chem Chem Phys
; 19(34): 23239-23246, 2017 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-28825743
20.
Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase.
Biochemistry
; 55(41): 5854-5864, 2016 10 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27682658