PEOPLE

Dr Carla Molteni

Dr Carla Molteni
Department: Physics
Position: Permanent staff
Institution: King's College
Phone: +44 (0)20 7848 2170
Website: Website

Research Summary:

My group's research activity consists in designing computer experiments to elucidate and predict complex processes in materials and biomolecules, by accurately calculating, with the aid of powerful computers, how atoms interact, rearrange and react to external stimuli, such as pressure and light.

We use a number of simulation techniques, from classical and ab-initio (density functional theory) molecular dynamics to methods, like metadynamics, for accelerating rare events, plus methodologies to deal with excited states. Systems we have studied range from grain boundaries, liquid metal surfaces, polymers and nanocrystals to sugars, photoactive proteins and neuroreceptors.

Current research projects include: the investigation of pressure-induced structural phase-transformations in nanomaterials; the search for accurate and affordable ways to evaluate excitations in biological systems; the elucidation of the microscopic mechanisms of neurotransmitter binding leading to channel opening in ligand-gated ion channels, an important class of biomolecules involved in many neurological disorders, the identification of possible switches for channel gating, and the characterisation of green tea catechins and their interaction with medically relevant proteins.

Keywords:

Electronic Excitations, High Pressure, Ion Channels, Liquid Metals, Metal Surfaces, Photoexcitation, Nanoparticles, Nanostructures, Biomolecules