November 2009

Chloride anation reaction of aqua (diethylenetriamine) platinum (II): Density functional studies

The nucleophilic and solvolytic path for the chloride anation reaction of aqua(diethylenetriamine)platinum (II) is computationally investigated at the Hartee-Fock (HF) and Density functional theory (B3LYP and mPW1PW91) of levels of calculation in gas phase and on the self- consistent reaction field (SCRF) model. All the stationary points are fully optimized and characterized.  The kinetic and thermodynamic...

Author(s): Partha Sarathi Sengupta, Snehasis Banerjee and Ashish  Kumar Ghosh

November 2009

Prediction of 3D structure of P2RY5 gene and its mutants via comparative homology modelling

3-D Structure of proteins gives valuable insights into the molecular organization, function, docking simulations and also effective drug designing experiments. Autosomal recessive hypotrichosis is a genetic hair disorder that is though not life threatening but it can lead to abhorrent effect on person’s psyche. In the lack of an experimentally determined structure, comparative or homology modeling can provide...

Author(s): Samina Bilal, Hina Iqbal, Farida Anjum and Asif Mir