Presentation
Our research group focuses in the development and application of computational
techniques and tools for the treatment of scientific and technological
problems. At present, we deal with the computational
modelling of complex social, biological or technological networks,
their evolution, communities structure, and use in data analysis.
The group develops its activities in the Escuela Superior de Informática of the Universidad de Castilla-La Mancha.
Along the years, our group has tackled different kinds of scientific and
technological problems. As some examples we have:
- The design of a general API for the description of complex networks in
arbitrary computational environments.
- The parallel treatment of the eigenproblem in symmetric and hermitian
matrices using an object-oriented approach.
- The metaheuristic, simulated annealing based, computation of molecule-fixed
axes orientation in rovibrational molecular Hamiltonians.
- The computation of arbitrarily accurate numerical derivatives.
- The adaptive scheduling of parameter sweep experiments on Grids of computers.
- The simulation of the molecular docking process of aminopiridynes in the K+
channel.
- The accurate computational prediction of the pKa of aminopyridines.
- The simulation of the conformational population distribution of nicotinic
analgesics.
- The simulation of the fine vibrational structure of phosphorescence and
fluorescence molecular spectra.