Competitive kinetic experiments utilising free radical carbonylation chemistry provide a first estimate for the rate constant for 6-endo cyclization of the 6-aza-7-ethyl-5-hexenoyl radical of (4.8 +/- 2.4) x 10(6) s(-1) at 90 degrees C in benzene, in good agreement with ONIOM-G3(MP2)-CC+COSMO-RS calculations (6.8 x 10(6) s(-1)).

Previously we have shown that ONIOM type (QM/MM) calculations can be used to simulate isotope edited FTIR difference spectra for neutral ubiquinone in the QA binding site in Rhodobacter sphaeroides photosynthetic reaction centers. Here we considerably extend upon this previous work by calculating isotope edited FTIR difference spectra for reaction centers with a variety of unlabeled and (18)O l...

linear–dendrite copolymers containing hyper branched poly(citric acid) and linear poly(ethylene glycol) blocks pca–peg–pca are promising nonmaterial to use  in nanomedicine. to investigate their potential application in biological systems (especially for drug carries) oniom2 calculations were applied to study the nature of particular interactions between drug and the polymeric nanoparticles.  b...

Dipartimento di Scienze Chimiche, Bio Università di Messina, V.le F. Stagno D'Alc [email protected] Dipartimento di Scienze del Farmaco, Unive 95125 Catania, Italy Institute of Pharmacy and Biochemistry, U 55099 Mainz, Germany † Electronic supplementary information ( model quality. Considerations upon MD c Validation of the homology model in p accuracy. Movie of ONIOM minim 10.1039/c6ra05557e Ci...

Submit Manuscript | http://medcraveonline.com Abbreviations: DOPA: 3,4-Dihydroxy Phenylalanine; MAPs: Mussel Adhesive Proteins; QM: Quantum Mechanics; MM: Molecular Mechanics; PEG: Polyethylene Glycol; LAMBA: Light Activated Mussel-based Bio Adhesive; DFT: Density Functional Theory; EPR: Electron Paramagnetic Resonance; DCTA: DoubleCrosslinked Tissue Adhesives; UFF: Universal Force Field; ONIOM...