Molecular Imprinting and Biomaterials Chemistry

Dnr:

SNIC 2016/1-481

Type:

SNAC Medium

Principal Investigator:

Ian A Nicholls

Affiliation:

Linnéuniversitetet

Start Date:

2016-11-18

End Date:

2017-12-01

Primary Classification:

10405: Organisk kemi

Secondary Classification:

10406: Polymerkemi

Tertiary Classification:

10407: Teoretisk kemi

Webpage:

http://www.lnu.se/bbcl

Allocation

Abstract

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 and receptor systems as well as biomembranes. Our main aims are: 1: To do simulations on all-atomistic pre-polymerization systems to increase understanding of the molecular basis for recognition in molecularly imprinted polymers (MIPs). The results from such calculations will potentially lead to rational MIP design, and the development of better performing MIPs. These investigations will be performed using a combination of quantum mechanics and molecular dynamics simulations. 2: To study molecular structure and dynamics of drug-membrane systems which utimately 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.