Based on the research performed by the Bioorganic and Biophysical Chemistry Laboratory at the Linnaeus University to date, the objectives of this proposal are several.
The first is focused at the study of the mechanisms underlying the molecular memory demonstrated by molecularly imprinted polymers (MIPs).
Secondly, efforts are being directed towards developing a general understanding on the physical properties of biomolecules and their interactions. The main focus of our these studies is the interaction and reaction of drug molecules/peptides/saccharides and receptor systems as well as biomembranes.
Third is the study of complex liquid mixture systems, including but not limited to eutectic solvents.
Our main aims are:
1: To do simulations on all-atomistic pre-polymerization systems to increase understanding of the molecular basis for recognition in MIPs, including studies of ligand-receptor and drug-surface interactions. The results from such calculations will potentially lead to rational MIP design, the development of better performing MIPs and development of analytical applications. These investigations will be performed using a combination of quantum mechanics, molecular dynamics simulations and docking.
2: To study molecular structure and dynamics of drug-membrane systems which ultimately will lead to an increased understanding of the bioavailability of drugs and thus consequently to drug-development. These investigations will be performed using a combination of quantum mechanics and molecular dynamics simulation.
3: To perform quantum chemical calculations on biomolecules to better understand the physical basis for their reactivity.