ReaxFF modelling of enzyme catalysis

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GRØN DYST 2010 Technical University of Denmark

ReaxFF modelling of enzyme catalysis
Paper
Author:Peter Bjerre Jensen (Department of Chemistry, Technical University of Denmark, Denmark)
Supervisor:Peter Fristup (Department of Chemistry, Technical University of Denmark, Denmark)
Hans J. Aa. Jensen (University of Southern Denmark, Denmark)
Date: 2010-06-25     Track: Main     Session: 1
DOI:10.4122/1.1000000062
DOI:10.4122/1.1000000063

Modelling of chemical systems has many advantages compared to what people normally think chemistry is (that is synthesis). Computers can model complicated chemical reactions much faster, than the time an ordinary experiment would take. In this project the so-called reactive force field, ReaxFF, which is capable describing chemical reactivity orders of magnitude faster than the current state-of-the-art methods, is developed. The method could be used to study chemical reactions and improve them thereby lowering the amount of experiments needed, which is time-saving, reduces the costs and is environmentally friendly due to lower use of chemicals and reduced waste treatment.