Electronic absorption spectra of chrysophanol (1,8-dihydroxy-3-methylanthracene-9,10-dione), physcion (1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione) and emodin (1,3,8trihydroxy-6-methylanthracene-9,10-dione) were investigated. Molecular geometries of the substituted anthraquinones in the ground state were optimized using semiempirical AM1 method without imposing any symmetry constrains...

XoxF is required for expression of methanol dehydrogenase in 1 Methylobacterium extorquens AM1 2 3 Elizabeth Skovran, Alexander D. Palmer, Austin M. Rountree, Nathan M. Good and 4 Mary E. Lidstrom 5 Department of Chemical Engineering and Department of Microbiology 6 University of Washington 7 Seattle, WA 98195-2180 8 9 Submission Date: 5-20-11 10 11 12 * Corresponding author: Mailing address: 6...

Semiempirical quantum models are routinely used to study mechanisms of RNA catalysis and phosphoryl transfer reactions using combined quantum mechanical (QM)/molecular mechanical methods. Herein, we provide a broad assessment of the performance of existing semiempirical quantum models to describe nucleic acid structure and reactivity to quantify their limitations and guide the development of ne...

Five new lanostane triterpenoids, ganoderic acid XL1 (1), ganoderic acid XL2 (2), 20-hydroxy-ganoderic acid AM1 (3), ganoderenic acid AM1 (4) and ganoderesin C (5), together with five known triterpenoids (6-10) were isolated from the fruiting bodies of Ganoderma theaecolum. Chemical structures were elucidated on the basis of spectroscopic evidence, including 1D, 2D NMR, mass spectrometric data ...

Electronic structure and molecular dynamics calculations were performed on the reaction systems O((3)P) + sarin and O((3)P) + dimethyl methylphosphonate (DMMP), a sarin simulant. Transition state geometries, energies, and heats of reaction for the major reaction pathways were determined at several levels of theory, including AM1, B3LYP/6-311+G(d,p), and CBS-QB3. The major reaction pathways for ...

The anti-cancer Nano drugs Cisplatin, Carboplatin, Nedaplatin, Oxaliplatin, Heptaplatin and Lobaplatin were characterized by 1HNMR, 13CNMR, 31PNMR, Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR), FT-Raman, HR Mass and UV-Vis spectroscopies and also by Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Differential Thermal Analysis-Thermal Gravim Anal...

The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...