Catalyzed Hydroxylation of Complex Terpenoids

Regio- and Stereoselectivity of CYP450bm3- Catalyzed Hydroxylation of Complex Terpenoids

Research Goals : 

The research goal is to understand the selectivity of enzymes by MD simulations and QM/MM calculations.

Kelvin Usage :

The catalyst chemistry group used Amber on Kelvin2 GPU nodes for MD simulations and Chemshell/ORCA on Kelvin2 CPU nodes for QM/MM calculations.

The 32 V100 GPU Nodes from Kelvin2 dramatically boosted the efficiency of their work. A Tesla V100 is roughly 25% faster than a RTX 2080super, which was the groups local GPU workstations. Furthermore, running calculations on the cluster with the scheduler also made it easier to manage files and make full use of the hardware. In one of the groups recent projects, more than 15000 GPU*hours of MD simulations were ran on Kelvin2.

The use of Kelvin2 was essential to this work by allowing the group to run QM/MM calculations. Each researcher ran between 400-800 CPU*hour per week.

Results :

One paper has recently been accepted for publication, mainly owing to the calculations conducted on Kelvin. Hui, C.; Singh, W.; Quinn, D.; Li, C.; Moody, T.; Huang, M., Regio- and Stereoselectivity of CYP450BM3-Catalyzed Oxidation of Complex Terpenoids: A QM/MM study. Phys. Chem. Chem. Phys. 2020. https://doi.org/10.1039/D0CP03083J