A DFT and PM6 study of free radical scavenging activity of ellagic acid

Free radical scavenging activity of morin 2′-O− phenoxide anion

(2012) Zoran Marković et al.   FOOD CHEMISTRY

PM6 and DFT study of free radical scavenging activity of morin

(2012) Zoran Marković et al.   FOOD CHEMISTRY

Contribution of DFT computed molecular descriptors in the study of radical scavenging activity trend of natural hydroxybenzaldehydes and corresponding acids

(2012) Nikolaos Nenadis et al.   FOOD RESEARCH INTERNATIONAL

On the energetics of homolytic and heterolytic OH bond cleavage in flavonoids

(2012) Adam Vagánek et al.   Computational and Theoretical Chemistry

Plant Polyphenols: Chemical Properties, Biological Activities, and Synthesis

(2011) Stéphane Quideau et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ellagitannins, ellagic acid and their derived metabolites: A review about source, metabolism, functions and health

(2011) J.M. Landete   FOOD RESEARCH INTERNATIONAL

Ellagic Acid Inhibits Oxidized Low-Density Lipoprotein (OxLDL)-Induced Metalloproteinase (MMP) Expression by Modulating the Protein Kinase C-α/Extracellular Signal-Regulated Kinase/Peroxisome Proliferator-Activated Receptor γ/Nuclear Factor-κB (PKC-α/ERK/PPAR-γ/NF-κB) Signaling Pathway in Endothelial Cells

(2011) Mei-Ying Kuo et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Positioning of Antioxidant Quercetin and Its Metabolites in Lipid Bilayer Membranes: Implication for Their Lipid-Peroxidation Inhibition

(2011) Pavlína Košinová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hierarchy of Supramolecular Synthons: Persistent Hydrogen Bonds Between Carboxylates and Weakly Acidic Hydroxyl Moieties in Cocrystals of Zwitterions

(2010) Padmini Kavuru et al.   CRYSTAL GROWTH & DESIGN

Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering?

(2010) Heather D. Clarke et al.   CRYSTAL GROWTH & DESIGN

The molecular basis of working mechanism of natural polyphenolic antioxidants

(2010) Monica Leopoldini et al.   FOOD CHEMISTRY

Benchmark Calculations of Absolute Reduction Potential of Ferricinium/Ferrocene Couple in Nonaqueous Solutions

(2010) Mansoor Namazian et al.   Journal of Chemical Theory and Computation

Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine

(2010) Ján Rimarčík et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

A Computational Study on the Acidity Dependence of Radical-Scavenging Mechanisms of Anthocyanidins

(2010) Laura Estévez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanism of the OH Radical Scavenging Activity of Nordihydroguaiaretic Acid: A Combined Theoretical and Experimental Study

(2010) Annia Galano et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ellagitannins, ellagic acid and vascular health

(2010) Mar Larrosa et al.   MOLECULAR ASPECTS OF MEDICINE

Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite

(2010) Jiaheng Zhang et al.   Computational and Theoretical Chemistry

Acidity of Hydroxyl Groups: An Overlooked Influence on Antiradical Properties of Flavonoids

(2009) Malgorzata Musialik et al.   JOURNAL OF ORGANIC CHEMISTRY

OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study

(2009) Claudia Zavala-Oseguera et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Guanosine + OH Radical Reaction in Aqueous Solution: A Reinterpretation of the UV−vis Data Based on Thermodynamic and Kinetic Calculations

(2009) Annia Galano et al.   ORGANIC LETTERS

Quantum chemistry and TST study of the mechanisms and branching ratios for the reactions of OH with unsaturated aldehydes

(2009) Aidee Vega-Rodriguez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mechanistic pathways for the reaction of quercetin with hydroperoxy radical

(2009) Zoran S. Marković et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ellagic acid: Characterization as substrate of polyphenol oxidase

(2008) Jose Luis Muñoz-Muñoz et al.   IUBMB LIFE

Application of the PM6 method to modeling proteins

(2008) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING