[Seminar] Computational design of the temperature dependence of enzyme reactions

Title: Computational design of the temperature dependence of enzyme reactions

Speaker: Johan Åqvist

From: Uppsala University, Sweden

The speed of chemical reactions in water and in enzymes varies with temperature, depending on how the free energy of activation is partitioned into enthalpy and entropy. In enzymes, this partitioning is also optimized as a consequence of the organism's adaptation to the environment. Cold-adapted enzymes from psychrophilic species show the general characteristics of being more heat labile and having a different balance between enthalpic and entropic contributions to free energy barrier of the catalyzed reaction, compared to mesophilic orthologs. It is precisely this altered enthalpy-entropy balance that results in a higher catalytic activity at low temperatures. We will show how the temperature dependence of enzymic reaction rates can be obtained from brute force computer simulations. Such calculations shed new light on how enzyme structures have evolved in differently adapted species and allow for computational design of the temperature dependence of catalysis.