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.
Development of Classical Water-Models for the Computer Simulation of the Liquid and Gas Phase of Water
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.
Student project on characterizing the dynamics of stacking interactions in archaeal histones
Nanoparticles (NPs) are used to efficiently deliver drugs into diseased cells. They are engineered from rigid or soft platforms of various shapes and sizes, and
T4 lysozyme is an enzyme is used by enterobacteria phage T4 to destroy bacterial cell walls by catalyzing the cleavage of glycosidic bonds. The interaction of
The student will conduct simulations of functional intrinsically disordered peptides using advanced sampling techniques and identify relevant states.
Continuous injection of energy into many-body systems can lead to formation of novel non-equilibrium structures which are inaccessible in equilibrium assembly. From the statistical physics
In this project the student will apply a novel method to incorporate experimental kinetic rate constants in molecular dynamics simulation, using data generated with simple (toy) models, and existing molecular dynamics data on protein folding and conformational changes, together with existing experimental measurements. The project requires some programming skills, knowledge of python. Affinity with theory and mathematical modeling is recommended.