Controlling Structure and Function of Biomolecules at the Molecular Scale: Theory Meets Experiments

Abstract: In this project a novel strategy for controlling the structure and function of biological systems at the molecular level is designed. This approach will be based on the development of experimental and computational methods for the quantitative description of noncovalent interactions in extended systems. The methodology will be applied to systems in which the noncovalent interactions play a crucial role in controlling (quasi)reversible processes for following mutually interconnected problems: i) protein-ligand interactions and in silico design of new ligands that exhibit novel properties, ii)interactions involving proteins and phospholipid membranes in aqueous solutions important for enzymatic activity and membrane permeability, and iii) interactions between protein, peptides and smaller pharmaceutically relevant molecules and carbon-based nanostructures as potential drug carriers.This interdisciplinary approach requires an interplay between computational chemistry, medicinal chemistry, biochemistry, organic chemistry and structural biology.

Co-ordinator of the project:
Institute of Organic Chemistry and Biochemistry of the AS CR, v.v.i.
(principal investigator of the project: professor Pavel Hobza) (www)

Three other partners:

1. Palacky University in Olomouc, Faculty of Sciences (www)
(investigator: ass. professor Michal Otyepka)

2. Charles University in Prague, Faculty of Sciences )(www)
(investigator: ass. professor Jan Konvalinka)

3. J.Heyrovský Institute of Physical Chemistry of the AS CR, v.v.i. (www)
(investigator: professor Martin Hof)

Investigators in JHI: