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Brunner syndrome caused by point mutation explained by multiscale simulation of enzyme reaction

Scientific reports, 2022-12, Vol.12 (1), p.21889-21889, Article 21889

2022

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The Effect of Deuteration on the H2 Receptor Histamine Binding Profile: A Computational Insight into Modified Hydrogen Bonding Interactions

Molecules (Basel, Switzerland), 2020-12, Vol.25 (24), p.6017

2020

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Dopamine Autoxidation Is Controlled by Acidic pH

Frontiers in molecular neuroscience, 2018-12, Vol.11, p.467-467

2018

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Why Monoamine Oxidase B Preferably Metabolizes N -Methylhistamine over Histamine: Evidence from the Multiscale Simulation of the Rate-Limiting Step

International journal of molecular sciences, 2022-02, Vol.23 (3), p.1910

2022

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Computational Insights into β-Carboline Inhibition of Monoamine Oxidase A

Molecules (Basel, Switzerland), 2022-10, Vol.27 (19), p.6711

2022

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Endocrine DisruptomeAn Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding

Journal of chemical information and modeling, 2014-04, Vol.54 (4), p.1254-1267

2014

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The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

Frontiers in neuroscience, 2016-07, Vol.10, p.327-327

2016

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COVID-19 infection and neurodegeneration: Computational evidence for interactions between the SARS-CoV-2 spike protein and monoamine oxidase enzymes

Computational and structural biotechnology journal, 2022-01, Vol.20, p.1254-1263

2022

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Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study

International journal of molecular sciences, 2020-08, Vol.21 (17), p.6151

2020

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The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands

PloS one, 2016-05, Vol.11 (5), p.e0154002

2016

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Local Anesthetics Transfer Across the Membrane: Reproducing Octanol-Water Partition Coefficients by Solvent Reaction Field Methods

Acta chimica Slovenica, 2021-06, Vol.68 (2), p.426-432

2021

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Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

FEBS letters, 2010-07, Vol.584 (13), p.2759-2766

2010

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Path Integral Simulation of the H/D Kinetic Isotope Effect in Monoamine Oxidase B Catalyzed Decomposition of Dopamine

The journal of physical chemistry. B, 2016-04, Vol.120 (14), p.3488-3492

2016

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Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine

Molecules (Basel, Switzerland), 2019-11, Vol.24 (23), p.4359

2019

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Computational Modeling and Characterization of Peptides Derived from Nanobody Complementary-Determining Region 2 (CDR2) Targeting Active-State Conformation of the β2-Adrenergic Receptor (β2AR)

Biomolecules (Basel, Switzerland), 2024-04, Vol.14 (4), p.423

2024

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Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate

The Journal of chemical physics, 2010-06, Vol.132 (22), p.224506-224506-7

2010

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Activation of lymphoma-associated MyD88 mutations via allostery-induced TIR-domain oligomerization

Blood, 2014-12, Vol.124 (26), p.3896-3904

2014

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Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration

Biomolecules (Basel, Switzerland), 2020-01, Vol.10 (2), p.196

2020

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Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

New journal of chemistry, 2012, Vol.36 (4), p.954

2012

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Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

The journal of physical chemistry. B, 2011-05, Vol.115 (19), p.5999-6010

2011

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Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

Philosophical transactions of the Royal Society of London. Series B. Biological sciences, 2006-08, Vol.361 (1472), p.1417

2006

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Engineering a pH responsive pore forming protein

Scientific reports, 2017-02, Vol.7 (1), p.42231, Article 42231

2017

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Evidence for a Cyanine Link Between Propargylamine Drugs and Monoamine Oxidase Clarifies the Inactivation Mechanism

Frontiers in chemistry, 2018-05, Vol.6, p.169

2018

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Car–Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide

The journal of physical chemistry. B, 2012-04, Vol.116 (15), p.4510-4518

2012

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Microwave Catalysis through Rotationally Hot Reactive Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-01, Vol.112 (2), p.166-171

2008

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Brunner syndrome caused by point mutation explained by multiscale simulation of enzyme reaction

The Effect of Deuteration on the H2 Receptor Histamine Binding Profile: A Computational Insight into Modified Hydrogen Bonding Interactions

Dopamine Autoxidation Is Controlled by Acidic pH

Why Monoamine Oxidase B Preferably Metabolizes N -Methylhistamine over Histamine: Evidence from the Multiscale Simulation of the Rate-Limiting Step

Computational Insights into β-Carboline Inhibition of Monoamine Oxidase A

Endocrine DisruptomeAn Open Source Prediction Tool for Assessing Endocrine Disruption Potential through Nuclear Receptor Binding

The Use of Multiscale Molecular Simulations in Understanding a Relationship between the Structure and Function of Biological Systems of the Brain: The Application to Monoamine Oxidase Enzymes

COVID-19 infection and neurodegeneration: Computational evidence for interactions between the SARS-CoV-2 spike protein and monoamine oxidase enzymes

Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study

The Quantum Nature of Drug-Receptor Interactions: Deuteration Changes Binding Affinities for Histamine Receptor Ligands

Local Anesthetics Transfer Across the Membrane: Reproducing Octanol-Water Partition Coefficients by Solvent Reaction Field Methods

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues

Path Integral Simulation of the H/D Kinetic Isotope Effect in Monoamine Oxidase B Catalyzed Decomposition of Dopamine

Path Integral Calculation of the Hydrogen/Deuterium Kinetic Isotope Effect in Monoamine Oxidase A-Catalyzed Decomposition of Benzylamine

Computational Modeling and Characterization of Peptides Derived from Nanobody Complementary-Determining Region 2 (CDR2) Targeting Active-State Conformation of the β2-Adrenergic Receptor (β2AR)

Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate

Activation of lymphoma-associated MyD88 mutations via allostery-induced TIR-domain oligomerization

Relevance of Hydrogen Bonds for the Histamine H2 Receptor-Ligand Interactions: A Lesson from Deuteration

Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems

Engineering a pH responsive pore forming protein

Evidence for a Cyanine Link Between Propargylamine Drugs and Monoamine Oxidase Clarifies the Inactivation Mechanism

Car–Parrinello Simulation of the Vibrational Spectrum of a Medium Strong Hydrogen Bond by Two-Dimensional Quantization of the Nuclear Motion: Application to 2-Hydroxy-5-nitrobenzamide

Microwave Catalysis through Rotationally Hot Reactive Species

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