Rational design of ligands to optimize the cellular uptake of nanoparticles

Polycyclic Aromatic Hydrocarbons (PAHs) are molecules of great astronomical interests. In this project, we aim to predict anharmonic vibrational spectra for astronomical polycyclic aromatic hydrocarbons (PAHs) using artificial neural networks.

The student will conduct simulations of functional intrinsically disordered peptides using advanced sampling techniques and identify relevant states.

Classical water models with fixed point-charges have a fixed dipole-moment. The dipole-moment of water is known to be very different in the gas-phase compared to the liquid phase. In this project, we will attempt to create a water-model that will work in both types of density environments.

In this fundamental research project the student will elucidate how catalysis emerges by applying a novel method to optimise molecular models so that they have desired kinetic properties, such as catalysis.