Biomolecules in dense environments

The drive to understand protein solutions dates far back in the history of (bio)chemistry and today, protein stability is as relevant as ever.

Formulation of bio-based drugs is a pertinent topic in the pharmaceutical industry, with applications spanning everything from anti-cancer drugs to COVID-19 treatment. Proteins are further widely used in food formulation where they are used to design taste and texture.

We propose to use state-of-the-art simulation techniques to take a closer look inside solutions containing proteins, water, and other small particles such as salt. This to mimic conditions in crowded enviroments, where the concentration of biomolecules can be very high.

Our ultimate aim is to be able to handle hundreds of proteins in near-atomistic detail and at the same time capture the effect of protein structure, concentration, as well as pH and salt concentration and type.

This is a formidable task that requires careful consideration of existing knowledge derived from both atomic level computer simulations and experiment.

We build upon our existing modelling framework revolving around multiscale Monte Carlo simulations that allows direct connection to experimental observables such as second virial coefficients, osmotic pressure, solution structure factors etc.

Wherever possible, connections to experiment will be made to thoroughly confirm our models and profoundly advance our understanding of complex biomolecular solutions.