Abstract The efficiency of various benzimidazole derivatives as mild steel corrosion inhibitors in HCl and H 2 SO 4 medium was evaluated using quantum chemical methods. AM1 semi-empirical method Density Functional Theory (DFT) at the B3LYP/6-31G* level were used. orbital energies (E HOMO E LUMO ), Separation Energy -E Dipole moment (µ), Log P, Polarizability, molecular volume, weight, Hardness ...

The nucleotide sequence for the N-terminal region of the small subunit of methylamine dehydrogenase from Methylobacterium extorquens AM1 has revealed a leader sequence that is unusual in both its length and composition. Gene fusions to lacZ and phoA show that this leader sequence does not function in Escherichia coli but does function in M. extorquens AM1.

The nucleotide and deduced amino acid sequence of a novel small (beta) subunit of methanol dehydrogenase of Methylobacterium extorquens AM1 (previously Pseudomonas AM1) has been determined. Work with the whole protein has shown that is has an alpha 2 beta 2 configuration.

In this work, the interaction energies of some commercial molecules that are still used clinically with aminoacids in active region tyrosine kinase were calculated by semi-empirical methods such as AM1 and PM3. There already results DFT published an article previously. By comparing there those found here, it has been discussed whether much shorter computation times can be to estimate most criti...

Methylobacterium extorquens AM1 was used to explore the genetics of dephosphotetrahydromethanopterin (dH(4)MPT) biosynthesis. Strains with mutations in eight "archaeal-type" genes linked on the chromosome of M. extorquens AM1 were analyzed for the ability to synthesize dH(4)MPT, and six were found to be dH(4)MPT negative. Putative functions of these genes in dH(4)MPT biosynthesis are discussed.

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

BACKGROUND Combined fatty acid amide hydrolase (FAAH) and cyclooxygenase (COX) inhibition is a promising approach for pain-relief. The Flu-AM1 and Ibu-AM5 derivatives of flurbiprofen and ibuprofen retain similar COX-inhibitory properties and are more potent inhibitors of FAAH than the parent compounds. However, little is known as to the nature of their interaction with FAAH, or to the importanc...

Frustrated Lewis pairs (FLPs) has been applied to catalytic metal-free hydrogenation. Can the FLP reactivity be used for catalytic hydroamination? Using density functional theory (DFT) calculations, we have explored whether the molecules cat1-cat3, which were previously designed by integrating the dearomatization-aromatization effect and the FLP reactivity, can catalyze the intramolecular hydro...

We have developed a rapid semiquantitative model for evaluating the relative susceptibilities of different sites on drug molecules to metabolism by cytochrome P450 3A4. The model is based on the energy necessary to remove a hydrogen radical from each site, plus the surface area exposure of the hydrogen atom. The energy of hydrogen radical abstraction is conventionally measured by AM1 semiempiri...