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Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

Physical chemistry chemical physics : PCCP, 2014-10, Vol.16 (37), p.20107-20119

2014

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Resonance Structures of the Amide Bond: The Advantages of Planarity

Chemistry : a European journal, 2006-09, Vol.12 (27), p.7215-7224

2006

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Aluminium in biological environments: a computational approach

Computational and structural biotechnology journal, 2014-03, Vol.9 (15), p.e201403002-e201403002, Article e201403002

2014

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Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission

The journal of physical chemistry. B, 2009-04, Vol.113 (16), p.5607-5616

2009

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The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?

Dalton transactions : an international journal of inorganic chemistry, 2019-05, Vol.48 (18), p.6003-6018

2019

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What is the mechanism of formation of hydroxyaluminosilicates?

Scientific reports, 2016-08, Vol.6 (1), p.30913-30913, Article 30913

2016

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Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (23), p.16256-16265

2018

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Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation

Journal of inorganic biochemistry, 2020-09, Vol.210, p.111169, Article 111169

2020

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Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

Journal of the Royal Society interface, 2008-12, Vol.5 Suppl 3 (suppl_3), p.S207-216

2008

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Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

Journal of inorganic biochemistry, 2018-04, Vol.181, p.111-116

2018

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OH Oxidation Toward S- and OH-Containing Amino Acids

The journal of physical chemistry. B, 2015-12, Vol.119 (50), p.15430-15442

2015

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Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical

The journal of physical chemistry. B, 2018-05, Vol.122 (19), p.4956-4971

2018

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Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

Journal of biomolecular structure & dynamics, 2022-11, Vol.40 (16), p.7439-7449

2022

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Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase

Biochemistry (Easton), 2017-12, Vol.56 (48), p.6377-6388

2017

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Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

Biophysical journal, 2020-06, Vol.118 (12), p.2979-2988

2020

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A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

Physical chemistry chemical physics : PCCP, 2016-11, Vol.18 (45), p.30972-30981

2016

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Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactions

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (29), p.9592-9607

2018

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Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

Chemical science (Cambridge), 2017-07, Vol.8 (7), p.5041-5049

2017

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Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH

Journal of inorganic biochemistry, 2015-11, Vol.152, p.139-146

2015

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Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations

Organic & biomolecular chemistry, 2012-02, Vol.10 (6), p.1207-1218

2012

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Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study

Physical chemistry chemical physics : PCCP, 2016-03, Vol.18 (10), p.7197-7207

2016

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Aluminum interaction with 2,3-diphosphoglyceric acid. A computational study

RSC advances, 2015, Vol.5 (78), p.63874-63881

2015

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Theoretical study of the pH-dependent antioxidant properties of vitamin C

Journal of molecular modeling, 2013-05, Vol.19 (5), p.1945-1952

2013

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Reaction Mechanism of the Acidic Hydrolysis of Highly Twisted Amides: Rate Acceleration Caused by the Twist of the Amide Bond

The journal of physical chemistry. B, 2006-08, Vol.110 (30), p.15000-15011

2006

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The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?Electronic supplementary information (ESI) available. See DOI: 10.1039/c8dt04216k

2019-05

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Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

Resonance Structures of the Amide Bond: The Advantages of Planarity

Aluminium in biological environments: a computational approach

Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission

The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?

What is the mechanism of formation of hydroxyaluminosilicates?

Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case

Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

OH Oxidation Toward S- and OH-Containing Amino Acids

Oxidation of Acid, Base, and Amide Side-Chain Amino Acid Derivatives via Hydroxyl Radical

Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin

A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al-chelator interactions

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH

Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations

Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study

Aluminum interaction with 2,3-diphosphoglyceric acid. A computational study

Theoretical study of the pH-dependent antioxidant properties of vitamin C

Reaction Mechanism of the Acidic Hydrolysis of Highly Twisted Amides: Rate Acceleration Caused by the Twist of the Amide Bond

The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?Electronic supplementary information (ESI) available. See DOI: 10.1039/c8dt04216k

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