The influence of electrostatic multipole moments up to hexadecapole on the dynamics of photodissociated carbon monoxide (CO) in myoglobin is investigated. The CO electrostatic potential is expressed as an expansion into atomic multipole moments of increasing order up to octopole which are obtained from a distributed multipole analysis. Three models with increasingly accurate molecular multipole...

Objective: To evaluate low-molecular-weight (LMW) DNA as possible prognostic biomarker in acute ischemic and hemorrhagic stroke. Methods:  LMW DNA samples were isolated from plasma and cerebrospinal fluid by phenol deproteinization, analyzed by gradient polyacrylamide electrophoresis and quantified by spectrophotometry. Results: Two common types of the stroke, ischemic and hemorrhagic, differ...

The optimized structures of studied compounds 23-28 are non planner with the two phenyl at C3 and C9 are out of the molecular plane of thiazolo[3,2-a]pyridine as indicated from a dihedral angles of 710 and 1160 respectively, using DFT-B3LYP method with 6-311G(d,p) as basis set. The natural bonding orbital (NBO) analysis of the parent molecule 23 have been analyzed in terms of the hybridization ...

Application of the method of moments for the parametric distribution is common in the construction of a suitable parametric distribution. However, moment method of parameter estimation does not produce good results. An alternative approach when constructing an appropriate parametric distribution for the considered data file is to use the so-called order statistics. This paper deals with the use...

What are you focusing on at the moment? I am still carrying on with my research into the molecular mechanisms of memory, currently focusing on the link between CaMKII and AMPA receptors during memory consolidation. But two years ago, funded by the BBSRC, we embarked on an exciting new project, investigating the link between decision-making and learning in Lymnaea. This project uses much less mo...

A moment analysis of the self-intermediate scattering function is used to reconstruct the distribution of structural displacements in the small protein myoglobin as a function of time, temperature and environment. Model-independent information is obtained on mean squared displacements and the Gauss-deviation. Two types of molecular motions were identified: rotational jumps of side chains and sm...

The title compound, [Ni(C(5)O(5))(C(10)H(8)N(2))(2)], lies across a crystallographic twofold axis, around which two 2,2'-bipyridine (2,2'-bipy) ligands are arranged in a propeller manner. The local geometry of the NiN(4)O(2) coordination core basically adopts an octa-hedral geometry. The mol-ecular twofold axis is along the direction of the mol-ecular dipole moment, and the complex is packed wi...