Crystal Nucleation of Glycine using Transition Path Sampling

In this internship, you will be using computational chemistry (molecular dynamics simulations) and Bayesian-optimization techniques to develop a closed feedback workflow that allows for screening of

The “RNA world” hypothesis poses that a crucial step in the origin of life was the spontaneous emergence of RNA molecules capable of catalyzing their

Molecular dynamics simulations play a crucial role in understanding and designing new materials, particularly in cases where experimental observations are impossible and multiple design parameters

Recent breakthroughs in deep learning—highlighted by the 2024 Nobel Prize in Chemistry—have transformed our ability to study and design protein systems. Models like AlphaFold can

We refer to matter as “active” when the constituent particles convert internal energy into self-propulsion. Examples include biological systems like bacterial colonies and cell tissues,

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.