Published in J Chem Phys on May 28, 2007
The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer. J R Soc Interface (2008) 0.93
Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV). J Mol Model (2010) 0.75
Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study. J Mol Model (2015) 0.75
Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enamines. J Comput Aided Mol Des (2012) 0.75
Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems. Philos Trans R Soc Lond B Biol Sci (2006) 0.99
Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues. FEBS Lett (2010) 0.95
H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules, and natural bond orbitals theories. J Phys Chem A (2008) 0.87
Interrelations between the mesomeric and electronegativity effects in para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: a DFT-based computational study. J Phys Chem A (2009) 0.86
Carcinogenicity of acrylamide: a computational study. J Agric Food Chem (2008) 0.86
Generalized solvent scales as a tool for investigating solvent dependence of spectroscopic and kinetic parameters. Application to fluorescent BODIPY dyes. Photochem Photobiol Sci (2010) 0.84
Chemical reactivity as a tool to study carcinogenicity: reaction between chloroethylene oxide and guanine. J Org Chem (2006) 0.84
Guanine alkylation by the potent carcinogen aflatoxin B1: quantum chemical calculations. Chem Res Toxicol (2007) 0.83
Spectroscopic properties of a strongly anharmonic Mannich base N-oxide. Chemphyschem (2008) 0.81
Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine. Proteins (2014) 0.81
Hydrogen bond dynamics of histamine monocation in aqueous solution: Car-Parrinello molecular dynamics and vibrational spectroscopy study. J Phys Chem B (2011) 0.80
Influence of the substituents on the structure and properties of benzoxaboroles. J Phys Chem A (2010) 0.80
Endocrine disruptome--an open source prediction tool for assessing endocrine disruption potential through nuclear receptor binding. J Chem Inf Model (2014) 0.80
Density functional theory study of intramolecular hydrogen bonding and proton transfer in o-hydroxyaryl ketimines. J Phys Chem A (2008) 0.79
Investigations of an O-H...S hydrogen bond via Car-Parrinello and path integral molecular dynamics. J Comput Chem (2009) 0.79
Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives. J Phys Chem A (2011) 0.79
Ab initio studies of electron acceptor-donor interactions with blue- and red-shifted hydrogen bonds. Chemphyschem (2005) 0.79
Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases--a comparative molecular dynamics study. J Chem Phys (2011) 0.79
Molecular property investigations of an ortho-hydroxy Schiff base type compound with the first-principle molecular dynamics approach. J Phys Chem B (2010) 0.78
Molecular modeling study of leflunomide and its active metabolite analogues. J Chem Inf Model (2005) 0.78
Microwave catalysis through rotationally hot reactive species. J Phys Chem A (2007) 0.78
Atomic volume as a descriptor for carbon electronic structure and stability. J Org Chem (2011) 0.78
Reaction between ellagic acid and an ultimate carcinogen. J Chem Inf Model (2005) 0.78
Molecular properties investigation of a substituted aromatic mannich base: dynamic and static models. J Chem Inf Model (2007) 0.78
Infrared spectrum of 4-methoxypicolinic acid N-oxide: computation of asymmetric O-H stretching band. J Chem Inf Model (2007) 0.77
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study. J Phys Chem A (2008) 0.77
Guanine alkylation by ethylene oxide: calculation of chemical reactivity. J Phys Chem A (2006) 0.77
Reactivity of bisphenol A-3,4-quinone with DNA. A quantum chemical study. Toxicol In Vitro (2011) 0.77
Histamine (re)uptake by astrocytes: an experimental and computational study. J Mol Model (2009) 0.76
Chemical reaction of soybean flavonoids with DNA: a computational study using the implicit solvent model. Int J Mol Sci (2012) 0.76
Insights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A. Phys Chem Chem Phys (2016) 0.76
Computational study of the reactivity of bisphenol A-3,4-quinone with deoxyadenosine and glutathione. Chem Res Toxicol (2012) 0.75
Examining electrostatic preorganization in monoamine oxidases A and B by structural comparison and pKa calculations. J Phys Chem B (2014) 0.75
Quantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitor. J Neural Transm (Vienna) (2013) 0.75
The effect of 3-pentadecylphenol on DPPC bilayers ATR-IR and 31P NMR studies. Biophys Chem (2008) 0.75
Determination of the interaction between glimepiride and hyperbranched polymers in solid dispersions. J Pharm Sci (2011) 0.75
Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment. J Am Chem Soc (2004) 0.75
An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide. J Mol Model (2003) 0.75
Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution. J Phys Chem B (2007) 0.75
Empirical Valence Bond Simulations of the Hydride-Transfer Step in the Monoamine Oxidase A Catalyzed Metabolism of Noradrenaline. J Phys Chem B (2016) 0.75
Interactions of dihydrochloride fluphenazine with DPPC liposomes: ATR-IR and 31P NMR studies. J Phys Chem B (2009) 0.75
Virtually nonexistent correlation between the OH stretching frequency and the instantaneous geometry in the short hydrogen bond of sodium hydrogen bis(sulfate): advanced chemometrics analysis. J Phys Chem B (2012) 0.75
Interaction of piperidin derivative of Mannich base with DPPC liposomes. J Phys Chem B (2013) 0.75
Structure/activity investigations of 5-substituted 3-methylisoxazole[5, 4-d]1, 2, 3-triazin-4-one derivatives. Arch Pharm (Weinheim) (2004) 0.75
Influence of substituents on the anharmonicity of nus(OH) vibration in phenol derivatives explored by experimental and theoretical approach. J Phys Chem A (2005) 0.75
Structural and spectroscopic properties of an aliphatic boronic acid studied by combination of experimental and theoretical methods. J Chem Phys (2008) 0.75
Structure of aggregates of dialkyl urea derivatives in solutions. J Phys Chem B (2010) 0.75
Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate. J Chem Phys (2010) 0.75
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. J Phys Chem B (2012) 0.75
Self-aggregation mechanisms of N-alkyl derivatives of urea and thiourea. Phys Chem Chem Phys (2014) 0.75
How Monoamine Oxidase A Decomposes Serotonin: An Empirical Valence Bond Simulation of the Reactive Step. J Phys Chem B (2020) 0.75
Car-Parrinello molecular dynamics study of the blue-shifted F3CH...FCD3 system in liquid N2. Chemphyschem (2006) 0.75
p-Nitrobenzoic acid adsorption on nanostructured gold surfaces investigated by combined experimental and computational approaches. Chemphyschem (2011) 0.75