Detalhe da pesquisa
1.
Predicting the Structure of Enzymes with Metal Cofactors: The Example of [FeFe] Hydrogenases.
Int J Mol Sci
; 25(7)2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38612474
2.
Amyloid-ß Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role.
Int J Mol Sci
; 24(16)2023 Aug 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37628878
3.
Probing Reactivity with External Forces: The Case of Nitroacetamides in Water.
Molecules
; 29(1)2023 Dec 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-38202592
4.
Modelling Protein Plasticity: The Example of Frataxin and Its Variants.
Molecules
; 27(6)2022 Mar 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35335316
5.
Measuring Shared Electrons in Extended Molecular Systems: Covalent Bonds from Plane-Wave Representation of Wave Function.
Molecules
; 26(13)2021 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34279382
6.
Computational models explain how copper binding to amyloid-ß peptide oligomers enhances oxidative pathways.
Phys Chem Chem Phys
; 21(17): 8774-8784, 2019 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-30968896
7.
Towards High-Throughput Modelling of Copper Reactivity Induced by Structural Disorder in Amyloid Peptides.
Chemistry
; 24(20): 5259-5270, 2018 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29251379
8.
Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(ii) in water.
Phys Chem Chem Phys
; 20(38): 24775-24782, 2018 Oct 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30229765
9.
Understanding the Exceptional Properties of Nitroacetamides in Water: A Computational Model Including the Solvent.
Molecules
; 23(12)2018 Dec 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-30551625
10.
Modeling (15)N NMR chemical shift changes in protein backbone with pressure.
J Chem Phys
; 145(8): 085104, 2016 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27586953
11.
Free Superoxide is an Intermediate in the Production of H2O2 by Copper(I)-Aß Peptide and O2.
Angew Chem Int Ed Engl
; 55(3): 1085-9, 2016 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-26629876
12.
Metal ions and intrinsically disordered proteins and peptides: from Cu/Zn amyloid-ß to general principles.
Acc Chem Res
; 47(8): 2252-9, 2014 Aug 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-24871565
13.
Dioxygen activation in the Cu-amyloid ß complex.
Phys Chem Chem Phys
; 17(41): 27270-4, 2015 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26427541
14.
Probing protein stability: towards a computational atomistic, reliable, affordable, and improvable model.
Front Mol Biosci
; 10: 1122269, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37325476
15.
The mechanism of hydrogen uptake in [NiFe] hydrogenase: first-principles molecular dynamics investigation of a model compound.
J Biol Inorg Chem
; 17(1): 149-64, 2012 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-21892688
16.
Aggregates Sealed by Ions.
Methods Mol Biol
; 2340: 309-341, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-35167080
17.
Amyloid ß Dodecamer Disrupts the Neuronal Membrane More Strongly than the Mature Fibril: Understanding the Role of Oligomers in Neurotoxicity.
J Phys Chem B
; 126(20): 3659-3672, 2022 05 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35580354
18.
Exploring the reactions of ß-amyloid (Aß) peptide 1-28 with Al(III) and Fe(III) ions.
Inorg Chem
; 50(15): 6865-7, 2011 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-21718030
19.
Polyphenols as Potential Metal Chelation Compounds Against Alzheimer's Disease.
J Alzheimers Dis
; 82(s1): S335-S357, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-32568200
20.
Zn-Induced Interactions Between SARS-CoV-2 orf7a and BST2/Tetherin.
ChemistryOpen
; 10(11): 1133-1141, 2021 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34791819