Topics:
Methodology
-Quantum Mechanics / Molecular Mechanics (QM / MM)
-Methods ab initio
-Continuous measures of symmetry
-Monte Carlo (MC) Methods, quantum and classical
–ab initio Molecular Dynamics
-Molecular and Brownian Dynamics
-Non-equilibrium Statistical Mechanics
-Complex networks
Quantum Systems
-Quantum Dynamics. Reactivity
-Variational Transition State Theory
-Excited electronic states
Materials
-Liquids and molecular solutions
-Molecular Magnetism
-Phase Transitions, structural and magnetic
-Biestability. Metastability. Hysteresis
– Irreversible deformacions at nanoscale
-Chemistry of Surfaces. Catalysis
-Nanoparticles, Nanoclusters and nanocrystals
Soft Matter
-Complex fluids. Granular fluids. Active matter
-Nanosystems and polymer nanodevices
-Colloids. Polyelectrolytes. Soft nanoparticles
-Macromolecular complexation
Biosystems
-Engineering Protein
-Interaccions Ligand–Protein. Binding
-Drug design
-Processes in cell membranes
–Signal transduction at the cellular level
–Spatiotemporal order due to fluctuations
-Diffusion–Reaction processes in intracellular environments
-Enzyme catalysis
-Macromolecular crowding