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Deamidation of Asparagine Residues: Direct Hydrolysis versus Succinimide-Mediated Deamidation Mechanisms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-02, Vol.113 (6), p.1111-1120

2009

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Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

The journal of physical chemistry. B, 2015-07, Vol.119 (29), p.9056-9067

2015

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Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives

Organic & biomolecular chemistry, 2020-03, Vol.18 (12), p.2233-2241

2020

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Vibrational Energy Relaxation of the Amide I Mode of N‑Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

The journal of physical chemistry. B, 2014-06, Vol.118 (23), p.6186-6197

2014

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Computational Study on Nonenzymatic Peptide Bond Cleavage at Asparagine and Aspartic Acid

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-09, Vol.112 (37), p.8752-8761

2008

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Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives

Journal of chemical information and modeling, 2023-05, Vol.63 (10), p.2992-3004

2023

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Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems

Accounts of chemical research, 1999-10, Vol.32 (10), p.904-911

1999

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Biotinylation enhances the anticancer effects of 15d‑PGJ2 against breast cancer cells

International journal of oncology, 2018-06, Vol.52 (6), p.1991-2000

2018

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Synthesis and evaluation of new designed multiple ligands directed towards both peroxisome proliferator-activated receptor-γ and angiotensin II type 1 receptor

European journal of medicinal chemistry, 2018-10, Vol.158, p.334-352

2018

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Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1840-1849

2011

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Oxygen Pressurized X-Ray Crystallography: Probing the Dioxygen Binding Site in Cofactorless Urate Oxidase and Implications for Its Catalytic Mechanism

Biophysical journal, 2008-09, Vol.95 (5), p.2415-2422

2008

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Reaction Mechanism of Deamidation of Asparaginyl Residues in Peptides: Effect of Solvent Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (27), p.8354-8365

2006

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Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics

The journal of physical chemistry. B, 2014-06, Vol.118 (23), p.6186-6197

2014

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Using Atomic Charges to Describe the p K a of Carboxylic Acids

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2733-2743

2021

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Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions

International journal of quantum chemistry, 2007, Vol.107 (1), p.172-181

2007

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What is the effective dielectric constant in a β-cyclodextrin cavity? Insights from Molecular Dynamics simulations and QM/MM calculations

Computational and theoretical chemistry, 2011-08, Vol.968 (1), p.71-76

2011

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Intrinsic reactivity of uric acid with dioxygen: Towards the elucidation of the catalytic mechanism of urate oxidase

Bioorganic chemistry, 2009-08, Vol.37 (4), p.111-125

2009

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Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition

Organic & biomolecular chemistry, 2010-10, Vol.8 (19), p.4346-4355

2010

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Peptide Binding to β-Cyclodextrins: Structure, Dynamics, Energetics, and Electronic Effects

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-10, Vol.115 (42), p.11810-11817

2011

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Determination of enzymatic reaction pathways using QM/MM methods

International journal of quantum chemistry, 2003, Vol.93 (3), p.229-244

2003

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Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods

The Journal of chemical physics, 2014-07, Vol.141 (3), p.034106-034106

2014

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Molecular Mechanism of Protein Arginine Deiminase 2: A Study Involving Multiple Microsecond Long Molecular Dynamics Simulations

Biochemistry (Easton), 2022-07, Vol.61 (13), p.1286-1297

2022

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Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl‑xL

Journal of chemical information and modeling, 2022-01, Vol.62 (1), p.102-115

2022

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Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-x L

Journal of chemical information and modeling, 2022-01, Vol.62 (1), p.102-115

2022

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Unexplored Vinylic-Substituted 5‑Benzylidenethiazolidine-2,4-diones: Synthesis and DFT/NMR Stereochemical Assignment

Journal of organic chemistry, 2023-03, Vol.88 (6), p.3724-3739

2023

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Deamidation of Asparagine Residues: Direct Hydrolysis versus Succinimide-Mediated Deamidation Mechanisms

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives

Vibrational Energy Relaxation of the Amide I Mode of N‑Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics

Computational Study on Nonenzymatic Peptide Bond Cleavage at Asparagine and Aspartic Acid

Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives

Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems

Biotinylation enhances the anticancer effects of 15d‑PGJ2 against breast cancer cells

Synthesis and evaluation of new designed multiple ligands directed towards both peroxisome proliferator-activated receptor-γ and angiotensin II type 1 receptor

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

Oxygen Pressurized X-Ray Crystallography: Probing the Dioxygen Binding Site in Cofactorless Urate Oxidase and Implications for Its Catalytic Mechanism

Reaction Mechanism of Deamidation of Asparaginyl Residues in Peptides: Effect of Solvent Molecules

Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics

Using Atomic Charges to Describe the p K a of Carboxylic Acids

Comparative semiempirical and ab initio study of the structural and chemical properties of uric acid and its anions

What is the effective dielectric constant in a β-cyclodextrin cavity? Insights from Molecular Dynamics simulations and QM/MM calculations

Intrinsic reactivity of uric acid with dioxygen: Towards the elucidation of the catalytic mechanism of urate oxidase

Computer simulation of reactions in beta-cyclodextrin molecular reactors: transition state recognition

Peptide Binding to β-Cyclodextrins: Structure, Dynamics, Energetics, and Electronic Effects

Determination of enzymatic reaction pathways using QM/MM methods

Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods

Molecular Mechanism of Protein Arginine Deiminase 2: A Study Involving Multiple Microsecond Long Molecular Dynamics Simulations

Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl‑xL

Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-x L

Unexplored Vinylic-Substituted 5‑Benzylidenethiazolidine-2,4-diones: Synthesis and DFT/NMR Stereochemical Assignment

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