BACKGROUND Native state hydrogen/deuterium exchange studies on cytochrome c and RNase H revealed the presence of excited states with partially formed native structure. We set out to determine whether such excited states are populated for a very small and simple protein, the IgG-binding domain of peptostreptococcal protein L. RESULTS Hydrogen/deuterium exchange data on protein L in 0-1.2 M gua...

A homeothermic animal maintains a balance between its heat production and the physical processes of heat exchange with its environment by regulating its physiology and behavior. The complexity of heat transfer is beyond comprehension, but the characteristics of heat transfer for different animals in different habitats can be determined through analytical procedures. For example, evaporation los...

In view of further application to the study of molecular and atomic sticking on dust particles, we investigated the capability of the ‘‘freeze-and-thaw’’ cycle of the Kohn–Sham equations with constrained electron density ~KSCED! to describe potential energy surfaces of weak van der Waals complexes. We report the results obtained for C6H6 ̄X ~X5O2, N2, and CO! as test cases. In the KSCED formalis...

The highly purified soluble ATP synthetase complex from mitochondria, containing energy-transfer Factor A (the terminal ADP phosphorylation enzyme of oxidative phosphorylation) and Factor D, catalyzes ATP-P(i) and ATP-ADP exchange reactions. The ATP-P(i) exchange activity is inhibited by low concentrations of the uncouplers of oxidative phosphorylation, oligomycin and p-chloromercnriphenylsulfo...

Four types of reaction mechanisms for the oxo ligand exchange of monomeric and dimeric neptunyl(VI) hydroxide in aqueous solution were explored computationally using density functional theory (DFT) and ab initio classical molecular dynamics. The obtained results were compared with previous studies on the oxo exchange of uranyl hydroxide, as well as with experiments. It is found that the stable ...

Chlamydiales and Rickettsiales as metabolically impaired, intracellular pathogenic bacteria essentially rely on "energy parasitism" by the help of nucleotide transporters (NTTs). Also in plant plastids NTT-type carriers catalyze ATP/ADP exchange to fuel metabolic processes. The uptake of ATP4-, followed by energy consumption and the release of ADP3-, would lead to a metabolically disadvantageou...

Ceria is an interesting material for high temperature redox applications like solar-thermal splitting of CO2 and H2O. Technical implementation and reactor design for solar-thermal redox-based fuel generation requires reliable data for the chemical surface exchange coefficient and the chemical diffusivity of oxygen. The results of thermogravimetric relaxation experiments and equilibrium oxygen i...

We extend the exchange fluctuation theorem for energy exchange between thermal quantum systems beyond the assumption of molecular chaos, and describe the nonequilibrium exchange dynamics of correlated quantum states. The relation quantifies how the tendency for systems to equilibrate is modified in high-correlation environments. In addition, a more abstract approach leads us to a "correlation f...

We describe an accurate and efficient extension of Chawla and Voth's [J. Chem. Phys. 108, 4697 (1998)] plane-wave based algorithm for calculating exchange energies, exchange energy densities, and exchange energy gradients with respect to wave-function parameters in systems of electrons subject to periodic boundary conditions. The theory and numerical results show that the computational effort s...

In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...