Browsing by Subject "chemical bond"

Article

Crystallographic and computational studies on 4-phenyl-N-(β-D- glucopyranosyl)-1H-1,2, 3-triazole-1-acetamide, an inhibitor of glycogen phosphorylase: Comparison with α-D-glucose, N-acetyl-β-D- glucopyranosylamine and N-benzoyl-N′-β-D-glucopyranosyl urea binding

Alexacou, Kyra Melinda; Hayes, Joseph M.; Tiraidis, Costas; Zographos, Spyros E.; Leonidas, Demetres D.; Chrysina, Evangelia D.; Archontis, Georgios Z.; Oikonomakos, Nikos G.; Paul, J. V.; Varghese, B.; Loganathan, D. (2008)

4-Phenyl-N-(β-D-glucopyranosyl)-1H-1,2,3-triazole-1-acetamide (glucosyltriazolylacetamide) has been studied in kinetic and crystallographic experiments with glycogen phosphorylase b (GPb), in an effort to utilize its ...

Article

Detection of the His-heme Fe2+-NO species in the reduction of NO to N2O by ba3-oxidase from thermus thermophilus

Pinakoulaki, Eftychia; Ohta, T.; Soulimane, T.; Kitagawa, T.; Varotsis, Constantinos (2005)

Reaction pathways in the enzymatic formation and cleavage of the N-N and N-O bonds, respectively, are difficult to verify without the structure of the intermediates, but we now have such information on the heme a3 2+-NO ...

Article

The effect of sorbed toluene on the surface properties of calcium hydroxide

Pashalidis, Ioannis; Theocharis, Charis R. (1998)

The surface properties of commercial grade calcium hydroxide were studied by nitrogen adsorption isotherm analysis, FTIR spectroscopy (KBr transmission and reflectance) and TGA analysis before and after toluene adsorption. ...

Article

Electronic structure of K 2Bi 8Se 13

Bilc, D. I.; Mahanti, S. D.; Kyratsi, Theodora; Chung, D. Y.; Kanatzidis, M. G.; Larson, P. (2005)

K 2Bi 8Se 13 belongs to a class of complex chalcogenides that shows potential for superior thermoelectric performance. This compound forms in two distinct phases, α and β. The β phase, which has several sites with mixed ...

Article

Free energy simulations come of age: Protein-ligand recognition

Simonson, T.; Archontis, Georgios Z.; Karplus, M. (2002)

In recent years, molecular dynamics simulations of biomolecular free energy differences have benefited from significant methodological advances and increased computer power. Applications to molecular recognition provide ...

Article

A new [2 + 2] functionalization of C60 with alkyl-substituted 1,3- butadienes: A mechanistic approach. Stereochemistry and isotope effects

Vassilikogiannakis, G.; Chronakis, Nikos; Orfanopoulos, Michael (1998)

The stereochemistry and secondary isotope effects of the [2 + 2] photocycloaddition of trans,trans- (7), cis,cis- (8), and cis,trans-2,4- hexadiene (9), 2,5-dimethyl-2,4-hexadiene (1), and its deuterated analogues 1-d1, ...

Article

Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation

Nicolaïdes, Andrew N.; Smith, D. M.; Jensen, F.; Radom, L. (1997)

High-level ab initio molecular orbital calculations have been carried out for the phenyl cation (1), the phenyl radical (2), and the phenyl anion (3). Our best estimate for the heat of formation (ΔH(f298)) of the phenyl ...

Article

Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects

Skourtis, Spiros S.; Balabin, I. A.; Kawatsu, T.; Beratan, David N. (2005)

We compute the autocorrelation function of the donor-acceptor tunneling matrix element 〈TDA(t)TDA(0)〉 for six Ru-azurin derivatives. Comparison of this decay time to the decay time of the time-dependent Franck-Condon factor ...

Article

Substitution chemistry of 3,5-dichloro-4H-1,2,6-thiadiazine 4,4-ketals

Kalogirou, Andreas S.; Koutentis, Panayiotis Andreas (2016)

The reactivity of 3,5-dichloro-4H-1,2,6-thiadiazine 4,4-ketals towards nucleophilic substitution or palladium-catalyzed C–C coupling at the C-3/5 positions led to seven new 3,5-disubstituted 4H-1,2,6-thiadiazine ethylene ...