By a News Reporter-Staff News Editor at Life Science Weekly -- Investigators publish new report on Enzymes and Coenzymes. According to news reporting originating from Raleigh, North Carolina, by NewsRx correspondents, research stated, "Terahertz (THz) absorption of biotin was simulated using the first principle and the density functional theory (DFT) both in the harmonic approximation and with corrections for the anharmonicity. Anharmonicity corrections were calculated using two different approaches."
Our news editors obtained a quote from the research from North Carolina State University, "First, the perturbation theory-based first principle calculations were performed to include third-and fourth-order anharmonicity corrections in atomic displacements to harmonic vibrational states. Second, the atom-centered density matrix propagation molecular dynamics model that provides a good energy conservation was used to calculate the atomic trajectories, velocities, and a dipolemoment time history of biotin at lowand room temperatures. Predicted low-THz lines agree well with the experimental spectra. The influence of the polyethylene (PE) matrix embedment on the THz spectra of biotin at the nanoscale was studied using the developed hybrid DFT/molecular mechanical approach."
According to the news editors, the research concluded: "While PE is almost transparent at THz frequencies, additional low-THz lines are predicted in the biotin/PE system, which reflects a dynamic interaction between biotin and a surrounding PE cavity."
For more information on this research see: Terahertz Spectra of Biotin Based on First Principle, Molecular Mechanical, and Hybrid Simulations. IEEE Transactions on Terahertz Science and Technology, 2013;3(4):357-362. IEEE Transactions on Terahertz Science and Technology can be contacted at: Ieee-Inst Electrical Electronics Engineers Inc, 445 Hoes Lane, Piscataway, NJ 08855-4141, USA. (Institute of Electrical and Electronics Engineers - www.ieee.org/; IEEE Transactions on Terahertz Science and Technology - ieeexplore.ieee.org/xpl/RecentIssue.jsp?punumber=5503871)
The news editors report that additional information may be obtained by contacting A. Bykhovski, North Carolina State University, Dept. of Elect & Comp Engn, Raleigh, NC 27695, United States (see also Enzymes and Coenzymes).
Keywords for this news article include: Biotin, Raleigh, United States, Micronutrient, North Carolina, Diet and Nutrition, Enzymes and Coenzymes, North and Central America
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