Université de Genève

Exploring structure and plasticity of tyrosine kinase domains for drug discovery

Moretti, Loris ; Scappozza, Leonardo (Dir.) ; Moro, Stefano (Codir.)

Thèse de doctorat : Université de Genève, 2007 ; Sc. 3904.

Protein tyrosine kinases (TKs) play a crucial role in human physiology and their abnormal function, due to protein modifications, is correlated with several diseases. The clear need to understand the mechanisms and to antagonize the activities of aberrant catalytic domains of TKs (KD) fired up this thesis. Through the chapters, evaluations about sequence, structure, dynamics and ligand binding of...

Université de Fribourg

Polytopal rearrangement of [Ni(acac)₂(py)]: A new square pyramid ⇄ trigonal bipyramid twist mechanism

Daul, Claude ; Niketic, Svetozar ; Rauzy, Cédrick ; Schläpfer, Carl-Wilhelm

In: Chemistry - A European Journal, 2004, vol. 10(3), p. 721-727

The interconversion mechanisms between three idealized polytopal forms (a square pyramid and two trigonal bipyramids) of [M(bidentate)₂(unidentate)] were investigated by an original combination of molecular mechanics (MM) and density functional theory (DFT) approaches. MM was used to model the mechanistic rearrangement path, and DFT to study selected points along this path. The test case was a...