Amino Acid Electronic Structures and Interactions

Quantum chemistry techniques can only be used in small-scale systems and the structure of biomolecules like proteins cannot be effectively examined by them. So, it is essential to develop a workable solution that could be applied to larger systems. Finding such a solution will then enable us to investigate the structure of larger molecules like proteins.
Density matrix renormalization group (DMRG) is a relatively fast and efficient method. It can handle larger systems with a high degree of accuracy and allows for the investigation of the electronic properties of a system.
In my thesis project, we are interested to investigate the electronic structure of amino acids as the building block of proteins by utilizing DMRG methods. The findings of this study can be extended to larger systems, like proteins, and consequently may have applications in drug design and development.

Faculty Supervisor:

Stijn De Baerdemacker

Student:

Partner:

Nicolaus Copernicus University in Torun

Discipline:

Life Sciences

Sector:

Quantum Science; Pharmaceuticals; Artificial Intelligence

University:

University of New Brunswick

Program: