Theoretical overview QM '04

Theoretical IR spectroscopy based on QM/MM

The GTPase Ras p21 is a crucial switch in cellular signal transduction. FTIR spectra of the substrate guanosine triphosphate (GTP) show remarkable changes when it binds to the enzyme. The reduced band widths indicate that the flexible GTP molecule is guided by the protein into a preferred conformation. The delocalized phosphate vibrations of unbound GTP become localized. The frequency shifts sh...

Diudea The QM / MM Method . An Overview

Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM.

Hybrid QM/MM methods combine the rigor of quantum mechanical (QM) calculations with the low computational cost of empirical molecular mechanical (MM) treatment allowing to capture dynamic properties to probe critical atomistic details of enzyme reactions. Catalysis by RNA enzymes (ribozymes) has only recently begun to be addressed with QM/MM approaches and is thus still a field under developmen...

A Game Theoretical overview

“Social norms” is a term widely used in different areas of research like sociology, philosophy or multiagent systems. However, there is still not a clear definition of what social norms are and the types of problems they solve. This work presents a general classification and distinction of norms from a game theoretical perspective. The types of norms treated in this work are those norms created...

Theoretical Overview on Diboson Production

Precise measurements of weak vector bosons self couplings give a hint on the electroweak symmetry breaking sector. We first stress that present data from LEP and TEVATRON clearly indicate that weak bosons are self interacting. We then review the limits on the trilinear and quadrilinear couplings expected at LEP2, ee linear colliders and LHC. Key-Words: Present and future colliders, gauge boson ...