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Jorge Alí-Torres
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Three Dimensional Models of Cu2+-Aβ(1–16) Complexes from Computational Approaches
J Alí-Torres, JD Maréchal, L Rodríguez-Santiago, M Sodupe
Journal of the American Chemical Society 133 (38), 15008-15014, 2011
682011
Computational calculations of p K a values of imidazole in Cu (II) complexes of biological relevance
J Alí-Torres, L Rodríguez-Santiago, M Sodupe
Physical Chemistry Chemical Physics 13 (17), 7852-7861, 2011
602011
3D Structures and Redox Potentials of Cu2+–Aβ(1–16) Complexes at Different pH: A Computational Study
J Alí-Torres, A Mirats, JD Maréchal, L Rodríguez-Santiago, M Sodupe
The Journal of Physical Chemistry B 118 (18), 4840-4850, 2014
382014
Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer’s Disease: An ab Initio Study
J Alí-Torres, L Rodríguez-Santiago, M Sodupe, A Rauk
The Journal of Physical Chemistry A 115 (45), 12523-12530, 2011
352011
Ab initio design of chelating ligands relevant to Alzheimer’s disease: Influence of metalloaromaticity
A Rimola, J Alí-Torres, C Rodríguez-Rodríguez, J Poater, E Matito, M Solà, ...
The Journal of Physical Chemistry A 115 (45), 12659-12666, 2011
292011
Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models
C Rodríguez-Rodríguez, MA Telpoukhovskaia, J Alí-Torres, ...
Metallomics 7 (1), 83-92, 2015
222015
3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents
MA Telpoukhovskaia, C Rodríguez-Rodríguez, JF Cawthray, LE Scott, ...
Metallomics 6 (2), 249-262, 2014
222014
Modeling Cu2+-Aβ complexes from computational approaches
J Alí-Torres, A Mirats, JD Maréchal, L Rodríguez-Santiago, M Sodupe
AIP advances 5 (9), 092402, 2015
192015
Dioxygen activation in the Cu–amyloid β complex
A Mirats, J Alí-Torres, L Rodríguez-Santiago, M Sodupe, G La Penna
Physical chemistry chemical physics 17 (41), 27270-27274, 2015
192015
Insights on the binding of Thioflavin derivative markers to amyloid-like fibril models from quantum chemical calculations
J Alí-Torres, A Rimola, C Rodriguez-Rodriguez, L Rodríguez-Santiago, ...
The Journal of Physical Chemistry B 117 (22), 6674-6680, 2013
192013
In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases
C Rodríguez-Rodríguez, A Rimola, J Alí-Torres, M Sodupe, ...
Journal of computer-aided molecular design 25 (1), 21-30, 2011
192011
Coordination properties of a metal chelator clioquinol to Zn 2+ studied by static DFT and ab initio molecular dynamics
L Rodríguez-Santiago, J Alí-Torres, P Vidossich, M Sodupe
Physical Chemistry Chemical Physics 17 (20), 13582-13589, 2015
182015
Synthesis of Pt (II) complexes of the type [Pt (1, 10-phenanthroline)(SArFn) 2](SArFn= SC6H3-3, 4-F2; SC6F4-4-H; SC6F5). Preliminary evaluation of their in vitro anticancer …
G Backman-Blanco, H Valdés, MT Ramírez-Apan, P Cano-Sanchez, ...
Journal of Inorganic Biochemistry 211, 111206, 2020
122020
The role of LasR active site amino acids in the interaction with the Acyl Homoserine Lactones (AHLs) analogues: A computational study
MA Monterrosa, JF Galindo, JV Lorduy, J Alí-Torres, R Vivas-Reyes
Journal of Molecular Graphics and Modelling 86, 113-124, 2019
122019
Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach
L Pedraza-González, J Romero, J Alí-Torres, A Reyes
Physical Chemistry Chemical Physics 18 (39), 27185-27189, 2016
122016
The Folding of Acetyl(Ala)28NH2 and Acetyl(Ala)40NH2 Extended Strand Peptides into Antiparallel β-Sheets. A Density Functional Theory Study of β-Sheets with …
J Ali-Torres, JJ Dannenberg
The Journal of Physical Chemistry B 116 (48), 14017-14022, 2012
112012
Density Functional Theory Study of β-Hairpins in Antiparallel β-Sheets, a New Classification Based upon H-Bond Topology
D Roy, G Pohl, J Ali-Torres, M Marianski, JJ Dannenberg
Biochemistry 51 (27), 5387-5393, 2012
82012
Nature of color diversity in phenylenevinylene-based polymorphs
JC Cardenas, LM Aguirre-Diaz, JF Galindo, J Ali-Torres, ...
Crystal Growth & Design 19 (7), 3913-3922, 2019
62019
Stability of transient Cu+ Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation
A Mirats, J Alí-Torres, L Rodríguez-Santiago, M Sodupe
Theoretical Chemistry Accounts 135 (3), 1-9, 2016
62016
Capping amyloid β-sheets of the tau-amyloid structure VQIVYK with hexapeptides designed to arrest growth. An ONIOM and density functional theory study
JA Plumley, J Ali-Torres, G Pohl, JJ Dannenberg
The Journal of Physical Chemistry B 118 (12), 3326-3334, 2014
62014
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