The generic goal of the present project is to adapt already existing dynamical methods, the development of new methods and their application to relevant chemical and biological problems of great experimental interest that can only be understood when nuclear dynamics are taking into account. Depending on the system we will use different methodologies, from the quantum dynamics (MCTDH) or a semiclassical approach (IVR) up to classical dynamics by including statistical approximations such as the Variational Transition State Theory either within its canonical or microcanonical (RRKM) versions, taking into account also the multidimensional tunnelling effect. From the point of view of the specific topic there are five goals: 1- Structural and dynamic properties of the transition metal complexes with hydride/dihydrogen ligands. 2- Extensions of the Variational Transition State Theory ((VTST). Role of the pressure in the kinetics of chemical reactions in the atmosphere: reactions with the OH radical as a reactant, master equation, extension of the VTST to reactions with bifurcations points, new interpolation methods and introduction of anharmonic corrections. 3- Intramolecular proton-transfer reactions in excited electronic states in organic systems with no more than three aromatic rings. 4- Multiple proton-transfer reactions and in a chain in systems of chemical and biological interest: 7-azaindole dimmer and green fluorescent proteins (GFP). 5- Enzyme catalysis: mechanism, obtention of the rate constants and design of inhibitors: carboxypeptidase A, protein kinase, glutamate racemase and soybean lipoxygenase.
|Effective start/end date||13/12/05 → 13/12/08|
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