For proteins that contain a disulfide bond, stability is linked thermodynamically to thiol-disulfide exchange. We use this relationship to obtain unfolding free energies for both the reduced and oxidized forms of Escherichia coli thioredoxin from measurements of the effective concentrations of protein thiols. We then evaluate the effect of an amino acid substitution on disulfide bond formation ...

We examine the relative stability and adhesion of the polar Al(1 1 1)/WC(0 0 0 1) interface using density functional theory. Relaxed atomic geometries and the ideal work of adhesion were calculated for six different interfacial structures, taking into account both Wand C-terminations of the carbide. The interfacial electronic structure was analyzed to determine the nature of metal/carbide bondi...

In the present study, a theoretical study of 1,1-diaminohexaazidocyclotetraphophazene (DAHA) and its isomers has been performed, using quantum computational density functional theory (B3LYP and B3PW91 methods) with 6-31G* and 6-31G** basis sets implemented in Gaussian 03 program suite. Molecular structure and bonding, vibrational frequencies, Milliken population analysis, and natural bond orbit...

Relative tautomerization energies, dipole moments and polarizabilities for the tautomers of (R)-4-amino-1,2oxazolidin-3-one (Cycloserine) was studied by quantum-chemical calculations, using the HF and DFT(B3LYP) level of theory with the 6-311++G(d,p) basis set in the gas phase and different solvents using SCRF model, with full geometry optimization. Entropies, enthalpies, Gibbs free energies an...