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Computational 3D Models of Fe2+/3+-Aβ1–42 Complexes Associated with Alzheimer’s Disease

The journal of physical chemistry. B, 2024-07, Vol.128 (29), p.7022-7032

2024

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Pincer Ligands as Multifunctional Agents for Alzheimer's Copper Dysregulation and Oxidative Stress: A Computational Evaluation

ChemPlusChem (Weinheim, Germany), 2023-12, Vol.88 (12), p.e202300405-n/a

2023

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Role of Metal Cations of Copper, Iron, and Aluminum and Multifunctional Ligands in Alzheimer’s Disease: Experimental and Computational Insights

ACS omega, 2023-02, Vol.8 (5), p.4508-4526

2023

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3D Structures and Redox Potentials of Cu2+–Aβ(1–16) Complexes at Different pH: A Computational Study

The journal of physical chemistry. B, 2014-05, Vol.118 (18), p.4840-4850

2014

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Insights on the Binding of Thioflavin Derivative Markers to Amyloid-Like Fibril Models from Quantum Chemical Calculations

The journal of physical chemistry. B, 2013-06, Vol.117 (22), p.6674-6680

2013

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The role of non-covalent interactions in 4-hydroxybenzylamine macrocyclisation: computational and synthetic evidence

RSC advances, 2024-01, Vol.14 (6), p.3691-3697

2024

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Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer’s Disease: An ab Initio Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12523-12530

2011

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Computational Design of Copper Ligands with Controlled Metal Chelating, Pharmacokinetics, and Redox Properties for Alzheimer’s Disease

Journal of Alzheimer's disease, 2021-01, Vol.82 (s1), p.S179-S193

2021

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Ab Initio Design of Chelating Ligands Relevant to Alzheimer’s Disease: Influence of Metalloaromaticity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.12659-12666

2011

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Computational Evaluation of the Potential Pharmacological Activity of Salen-Type Ligands in Alzheimer's Disease

Journal of Alzheimer's disease, 2024-01, Vol.99 (s2), p.S383-S396

2024

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Computational calculations of pKa values of imidazole in Cu(II) complexes of biological relevance

PCCP. Physical chemistry chemical physics (Print), 2011-05, Vol.13 (17), p.7852-7861

2011

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Hydrogen Bond‐Assisted Macrocyclic Synthesis: An Extended Application For 4‐Hydroxybenzylamine Derivatives

ChemistrySelect (Weinheim), 2024-09, Vol.9 (34), p.n/a

2024

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Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes

Journal of molecular modeling, 2017-10, Vol.23 (10), p.283-8, Article 283

2017

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Dioxygen activation in the Cu-amyloid β complex

Physical chemistry chemical physics : PCCP, 2015-11, Vol.17 (41), p.27270-27274

2015

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Three Dimensional Models of Cu2+-Aβ(1–16) Complexes from Computational Approaches

Journal of the American Chemical Society, 2011-09, Vol.133 (38), p.15008-15014

2011

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Computational Evaluation of Interaction Between Curcumin Derivatives and Amyloid-β Monomers and Fibrils: Relevance to Alzheimer’s Disease

Journal of Alzheimer's disease, 2021-01, Vol.82 (s1), p.S321-S333

2021

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Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons

Physical chemistry chemical physics : PCCP, 2017-09, Vol.19 (37), p.25324-25333

2017

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The role of LasR active site amino acids in the interaction with the Acyl Homoserine Lactones (AHLs) analogues: A computational study

Journal of molecular graphics & modelling, 2019-01, Vol.86, p.113-124

2019

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Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (39), p.27185-27189

2016

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Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation

Theoretical chemistry accounts, 2016-03, Vol.135 (3), Article 75

2016

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A computational protocol for the calculation of the standard reduction potential of iron complexes: application to Fe2+/3+-Aβ model systems relevant to Alzheimer's disease

RSC advances, 2022-08, Vol.12 (37), p.24077-24087

2022

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Synthesis of Para‐Acetylated Functionalized Ni(II)‐POCOP Pincer Complexes and Their Cytotoxicity Evaluation Against Human Cancer Cell Lines

Chemistry & biodiversity, 2024-09, Vol.21 (9), p.e202400995-n/a

2024

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Exploring the Non-Covalent Bonding in Water Clusters

International journal of molecular sciences, 2023-03, Vol.24 (6), p.5271

2023

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Facile, Single‐Step Synthesis of a Series of D‐Ring Ethisterones Substituted with 1,4‐1,2,3‐Triazoles: Preliminary Evaluation of Cytotoxic Activities

ChemMedChem, 2023-04, Vol.18 (8), p.e202200659-n/a

2023

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A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime

Molecules (Basel, Switzerland), 2022-10, Vol.27 (21), p.7283

2022

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Computational 3D Models of Fe2+/3+-Aβ1–42 Complexes Associated with Alzheimer’s Disease

Pincer Ligands as Multifunctional Agents for Alzheimer's Copper Dysregulation and Oxidative Stress: A Computational Evaluation

Role of Metal Cations of Copper, Iron, and Aluminum and Multifunctional Ligands in Alzheimer’s Disease: Experimental and Computational Insights

3D Structures and Redox Potentials of Cu2+–Aβ(1–16) Complexes at Different pH: A Computational Study

Insights on the Binding of Thioflavin Derivative Markers to Amyloid-Like Fibril Models from Quantum Chemical Calculations

The role of non-covalent interactions in 4-hydroxybenzylamine macrocyclisation: computational and synthetic evidence

Structures and Stabilities of Fe2+/3+ Complexes Relevant to Alzheimer’s Disease: An ab Initio Study

Computational Design of Copper Ligands with Controlled Metal Chelating, Pharmacokinetics, and Redox Properties for Alzheimer’s Disease

Ab Initio Design of Chelating Ligands Relevant to Alzheimer’s Disease: Influence of Metalloaromaticity

Computational Evaluation of the Potential Pharmacological Activity of Salen-Type Ligands in Alzheimer's Disease

Computational calculations of pKa values of imidazole in Cu(II) complexes of biological relevance

Hydrogen Bond‐Assisted Macrocyclic Synthesis: An Extended Application For 4‐Hydroxybenzylamine Derivatives

Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes

Dioxygen activation in the Cu-amyloid β complex

Three Dimensional Models of Cu2+-Aβ(1–16) Complexes from Computational Approaches

Computational Evaluation of Interaction Between Curcumin Derivatives and Amyloid-β Monomers and Fibrils: Relevance to Alzheimer’s Disease

Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons

The role of LasR active site amino acids in the interaction with the Acyl Homoserine Lactones (AHLs) analogues: A computational study

Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach

Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation

A computational protocol for the calculation of the standard reduction potential of iron complexes: application to Fe2+/3+-Aβ model systems relevant to Alzheimer's disease

Synthesis of Para‐Acetylated Functionalized Ni(II)‐POCOP Pincer Complexes and Their Cytotoxicity Evaluation Against Human Cancer Cell Lines

Exploring the Non-Covalent Bonding in Water Clusters

Facile, Single‐Step Synthesis of a Series of D‐Ring Ethisterones Substituted with 1,4‐1,2,3‐Triazoles: Preliminary Evaluation of Cytotoxic Activities

A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime

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