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Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

Journal of the American Chemical Society, 2017-04, Vol.139 (13), p.4780-4788

2017

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Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3354-3361

2019

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An overview on glycation: molecular mechanisms, impact on proteins, pathogenesis, and inhibition

Biophysical reviews, 2024-04, Vol.16 (2), p.189-218

2024

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Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate

International journal of molecular sciences, 2022-09, Vol.23 (18), p.10621

2022

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How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity

Antioxidants, 2019-09, Vol.8 (9), p.344

2019

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C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

The journal of physical chemistry. B, 2012-09, Vol.116 (35), p.10665-10675

2012

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C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study

The journal of physical chemistry. B, 2013-02, Vol.117 (8), p.2339-2347

2013

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Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation

Biomedicines, 2017-02, Vol.5 (1), p.9

2017

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Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.323-330

2010

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Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

International journal of quantum chemistry, 2014-10, Vol.114 (20), p.1350-1363

2014

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A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α‑Synuclein

Journal of chemical information and modeling, 2019-04, Vol.59 (4), p.1458-1471

2019

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Unravelling the effect of N (ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein

Chemical science (Cambridge), 2020-03, Vol.11 (12), p.3332-3344

2020

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Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine―copper(II) complexes and their biological implications in AGE inhibition

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (38), p.16303-16313

2013

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Isodesmic reaction for pKa calculations of common organic molecules

Theoretical chemistry accounts, 2013-02, Vol.132 (2)

2013

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Avoiding gas-phase calculations in theoretical pK a predictions

Theoretical chemistry accounts, 2011-09, Vol.130 (1), p.1-13

2011

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Avoiding gas-phase calculations in theoretical pKa predictions

Theoretical chemistry accounts, 2011-09, Vol.130 (1), p.1-13

2011

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Does glycation really distort the peptide α-helicity?

International journal of biological macromolecules, 2019-05, Vol.129, p.254-266

2019

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A density functional theory study of the free‐radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities

International journal of quantum chemistry, 2019-07, Vol.119 (13), p.n/a

2019

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Ortho-methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillogenesis

Scientific reports, 2015-07, Vol.5 (1), p.12052-12052, Article 12052

2015

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Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms

Chemical physics, 2009-01, Vol.355 (2), p.149-156

2009

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Isodesmic reaction for pK a calculations of common organic molecules

Theoretical chemistry accounts, 2013-02, Vol.132 (2), Article 1310

2013

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Theoretical calculations of stability constants and pK sub(a) values of metal complexes in solution: application to pyridoxamine-copper(ii) complexes and their biological implications in AGE inhibition

Physical chemistry chemical physics : PCCP, 2013-09, Vol.15 (38), p.16303-16313

2013

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Theoretical p K a calculations with continuum model solvents, alternative protocols to thermodynamic cycles

International journal of quantum chemistry, 2014-10, Vol.114 (20), p.1350-1363

2014

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Unravelling the effect of ( )-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein

Chemical science (Cambridge), 2020-03, Vol.11 (12), p.3332-3344

2020

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Novel Deletion Mutants in the Juxtamembrane Domain of Fms-like Tyrosine Kinase 3 (FLT3) Induce Transformation By Release from Autoinhibition in AML

Blood, 2014-12, Vol.124 (21), p.885-885

2014

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Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations

An overview on glycation: molecular mechanisms, impact on proteins, pathogenesis, and inhibition

Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate

How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity

C–H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study

C–H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-phosphate Schiff Bases: Effect of Metal Chelation. A Computational Study

Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation

Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α‑Synuclein

Unravelling the effect of N (ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine―copper(II) complexes and their biological implications in AGE inhibition

Isodesmic reaction for pKa calculations of common organic molecules

Avoiding gas-phase calculations in theoretical pK a predictions

Avoiding gas-phase calculations in theoretical pKa predictions

Does glycation really distort the peptide α-helicity?

A density functional theory study of the free‐radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities

Ortho-methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillogenesis

Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms

Isodesmic reaction for pK a calculations of common organic molecules

Theoretical calculations of stability constants and pK sub(a) values of metal complexes in solution: application to pyridoxamine-copper(ii) complexes and their biological implications in AGE inhibition

Theoretical p K a calculations with continuum model solvents, alternative protocols to thermodynamic cycles

Unravelling the effect of ( )-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein

Novel Deletion Mutants in the Juxtamembrane Domain of Fms-like Tyrosine Kinase 3 (FLT3) Induce Transformation By Release from Autoinhibition in AML

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