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Articles

Computational methods in chemistry - on the trail of the secrets of life

Computer prediction of the construction of biological systems based on their sequences may allow to skip the expensive and time-consuming experimental studies. Knowledge of such structures can help in designing drugs, argues Dr. Mariusz Makowski from the University of Gdańsk.

The researcher improves computational methods in chemistry with particular emphasis on the methods of quantum mechanics.

He explained that modern computational methods are not perfect, but allow to select the best test particles. This results in research costs reduction.

"One of the main aspects of my research is the work on a new potential based on the laws of physics that describe the interactions between side chains of amino acid residues found in peptides and proteins" - said Dr. Makowski.

In his assessment, these tests may help, and even sometimes replace experiments. For his work has received grants from: "Polityka", the Foundation for Polish Science, the Foundation for the Development of the University of Gdańsk, a team award of the Ministry of Education and Sport and the second degree Rector’s Award.

Dr. Makowski completed a two-year post-doctoral scientific training, and several short-term fellowships in cooperation of the University of Gdańsk Faculty of Chemistry with Cornell University in Ithaca (U.S.).

In his view, foreign fellowships allow to establish new scientific and social contacts. Researchers can often accomplish many tasks impossible in Poland due to lack of proper equipment. The researcher deplores the fact that many research centres in Poland are still unable to buy modern equipment due to the low level of funding allocated to science in our country.

At Cornell University, Dr. Makowski joined the team of Prof. Harold A. Scheraga, who had been cooperating with the University of Gdańsk for more than 20 years, and, together with Prof. Adam Liwo from the University of Gdańsk Faculty of Chemistry developed a force field (equations describing the energy hypersurface) which will allow for predicting the structure of peptides and proteins. Dr. Makowski refines the selected part of the field.

"In my doctoral dissertation I simulated systems, in which a partial transfer of proton occurs. This leads to the formation of complexes stabilized by hydrogen bonds. Hydrogen bonding plays a very important role in the stabilization of biological systems, such as proteins, DNA or RNA. The hydrogen bridges allow chains of polypeptides and proteins to remain in a wound form, as if on the surface of a screw "- described the scientist.

PAP - Science and Scholarship in Poland

last modification: 2011-10-07

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Computational methods in chemistry - on the trail of the secrets of life

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