in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...

the effects of including incoherent (bound-electron) and coherent (rayleigh) scattering in exposure buildup factor calculations for point isotropic gamma ray sources, penetrating a two-layer water-lead shield have been investigated in the gamma ray energy (e?) range of 40 kev to 3 mev. incoherent scattering decreases the values of these factors in both layers up to e? ~ 200 kev and the effect i...

In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...

We have performed a multivariate logistic regression analysis to establish a statistical correlation between the structural properties of water molecules in the binding site of a free protein crystal structure, with the probability of observing the water molecules in the same location in the crystal structure of the ligand-complexed form. The temperature B-factor, the solvent-contact surface ar...

The number of water molecules bound (unfreezable) by a molecule of dipalmitoyl phosphatidylserine (DPPS) or by a molecule of dipalmitoyl phosphatidylcholine (DPPC) alone or in mixtures with cholesterol was determined by differential scanning calorimetry (DSC). When the phospholipids are in the gel state and in the absence of cholesterol, molecule of DPPS binds about 3.5 molecules of water and m...

The presence of bound water molecules in the solution structure of reduced human thioredoxin has been investigated using three-dimensional 1H rotating frame Overhauser 1H-15N multiple quantum coherence spectroscopy. It is demonstrated that the backbone amide protons of Lys21, Lys39, Lys82, Gly83 and Asn102, as well as the side-chain amide group of Asn102, are in close proximity to bound water m...

The dielectric properties of molecular layers of water bound to solid surfaces or to macromolecules are substantially different than those of free water. Consequently, determination of moisture content from dielectric properties of porous mixtures, such as soils and rocks having moderate to substantial surface area and cereal grains, is affected by the amount and energy state of bound water. We...

The effects of including incoherent (bound-electron) and coherent (Rayleigh) scattering in exposure buildup factor calculations for point isotropic gamma ray sources, penetrating a two-layer water-lead shield have been investigated in the gamma ray energy (E?) range of 40 keV to 3 MeV. Incoherent scattering decreases the values of these factors in both layers up to E? ~ 200 keV and the effect i...

Our atomistic molecular dynamics simulations reveal the existence of bound and free water molecules in the hydration layer of an aqueous micelle. The bound water molecules can be either singly or doubly hydrogen bonded to the polar head group on the surface of the micelle. The ratio of bound to free water is found to be approximately equal to 9:1 at 300 K. email:[email protected] email:bbagchi@...