Protein-carbohydrate interactions in amorphous solid state

NAISS 2024/5-170


NAISS Medium Compute

Principal Investigator:

Vitaly Kocherbitov


Malmö universitet

Start Date:


End Date:


Primary Classification:

10603: Biophysics

Secondary Classification:

10304: Condensed Matter Physics

Tertiary Classification:

10402: Physical Chemistry



Proteins and peptides are important compounds of biological systems as well as widely used for industrial applications. Their functions strongly depend on their structural properties and, therefore, in order to be able to use these large molecules in the most efficient way for industrial applications it is important to be able to deliver them to biological systems in their most desired structures. That is why it is very crucial to develop new methods for protein encapsulation. In this work we are going to investigate the behavior of proteins and sugars using molecular dynamics simulations. Particularly, di-saccharides are seen as potential molecules for preserving sugars in pharmaceutical, cosmetic and food industries. For this purposes we will need cluster Tetralith in order to be able to run large scale computer simulations.