Proton tunneling in aromatic amine dehydrogenase is driven by a short-range sub-picosecond promoting vibration: Consistency of simulation and theory with experiment

Article Abstract:

The molecular dynamics simulations and density functional theory (DFT) calculations are applied to demonstrate that during proton tunneling in the oxidative deamination of tryptamine catalyzed by the enzyme aromatic amine dehydrogenase (AADH), a sub-picosecond promoting vibration is inherent to the iminoquinone intermediate. It is shown by numerical modeling that this short-range vibration is consistent with the gating motion in the hydrogen tunneling model in an enzymatic reaction with an observed protium/deuterium kinetic isotope effect that is not temperature-dependent.

Oxidoreductases, Molecular dynamics, Mechanical properties

---

Spectroscopy of auramine fluorescent probes free and bound to poly(methacrylic acid)Spectroscopy of auramine fluorescent probes free and bound to poly(methacrylic acid)

Article Abstract:

Auramine fluorescent probes were studied spectroscopically by functionalizing auramine with a vinyl group containing C=O and CN electron acceptors and by binding with poly(methacrylic acid) (PMA). The auramine vinyl derivatives showed [pi]-extended conjugation effect combined with intramolecular charge transfer providing a low energy absorption band and an ICT character in excited state.

Fluorescence, Spectra, Optical properties, Charge transfer, Fourier transform infrared spectroscopy, Chemical synthesis

---

Thermally stable heterocyclic imines as new potential nonlinear optical materials

Article Abstract:

Several heterocyclic imine derivatives are designed with general structure D-pi-A(D') for developing new thermostable acentric nonlinear optical crystalline materials. In addition, arylidene derivatives of diaminomaleonitrile (aromatic imines) as potential nonlinear optical (NLO) crystalline materials are synthesized and investigated.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Nitriles, Crystal optics

Similar abstracts:

• Abstracts: Theory of ionic hydration: insights from molecular dynamics simulations and experiment. Quantum and classical molecular dynamics simulations of hydrophobic hydration structure around small solutes
• Abstracts: Competition between intramolecular hydrogen bonds and solvation in phosphorylated peptides: Simulations with explicit and implicit solvent
• Abstracts: Hydroxide adsorption on Ag(110) electrodes: An in situ second harmonic generation and ex situ electron diffraction study
• Abstracts: Phase and glass transitions in short-range central potential model systems: The case of C(sub 60)
• Abstracts: Fluorescence of retinal Schiff base in alcohols. Interfacial water surface at as-prepared and UV-induced hydrophilic TiO2 surfaces studied by sum frequency generation spectroscopy and quartz crystal microbalance

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.