Theoretical Physics Seminar: Prof. Carla Molteni (KCL)

Modelling Complex Processes In Nanomaterials & Biomolecules With Enhanced Sampling Methods

Abstract: Molecular dynamics simulations are a powerful tool to explore how the atoms in realistic models of nanomaterials and biomolecules interact, rearrange and react to external stimuli (such as light, pressure or the binding of a ligand) or the presence of anomalies (such as defects or mutations). In spite of the availability of increasingly powerful computers, they are however limited in scope by their relatively short time scale, which prevents the exploration of complex processes involving energy barriers. To overcome these shortcomings, enhanced sampling methods can be used to accelerate rare events and evaluate free energies. I will illustrate how the enhanced sampling method metadynamics has allowed us (i) to investigate pressure-induced phase transformations in nanomaterials at realistic conditions and (ii) to evaluate how mutations disrupt the activation mechanisms of specific neuroreceptors.