Physical Chemistry

Tutor	RNDr. Luboš Rulíšek, Ph.D.
Team	Luboš Rulíšek
Topic	Computational Design of Minimalistic Metallopeptides: ‘En Route’ to Disentangling the Catalytic Power of Metalloproteins
Faculty	FCHI / FPBT VŠCHT
Abstract	The aim of this project is an 'ab initio' design of both small catalytic metallopeptides and highly specific metal chelators. Thus, starting with the design of highly specific metal chelators as a proof-of-the-concept, we will climb the ladder of increasing complexity towards the implementation of the catalytic functionality into novel (metallo)peptide sequences. Our approach is based on the development of the unique set of computer programs operating on top of a database of peptidic fragments obtained from the Protein Data Bank and merging them into a single-chain scaffold, mimicking a protein active site. Sophisticated coupling to external QM or QM/MM(MD) programs will be coded and these programs will be used to verify the inherent stability and potential catalytic properties of the designed structures.