LIFE SCIENCES
Heinrich Heine University Researchers Use JUWELS to Advance Protein Engineering by Studying Aqueous Ionic Liquids
Principal Investigator:
Prof. Dr. Holger Gohlke
Affiliation:
Heinrich Heine University Düsseldorf, Düsseldorf
Local Project ID:
protil
HPC Platform used:
JUWELS Booster at JSC
Date published:
Figure 1: PMFs of π-stacking interactions reveal a novel mutation pattern for rational mutagenesis approaches. A-B: PMFs of Trp-His (A) and His-His (B) in water (blue), aIL (0.2 M [BMIM/Cl]: light green; 2 M [BMIM/Cl]: green; 0.2 M [BMIM/TfO]: purple; 2 M [BMIM/TfO]: pink), and [Na/Cl] (0.2 M: light blue and 2 M: grey). In A, average densities for representative states are shown for the Trp-His interaction in [BMIM+] (blue meshes) and [Cl-] (orange meshes) at 3.5 Å and 7 Å, respectively. Data is shown as mean ± standard error of the mean. C: Simplified representation of substitution pattern for the perturbed W31-H3 interaction and the presented His-His substitution pattern in wild type BsLipA. Figure taken from https://pubs.acs.org/doi/10.1021/acs.jcim.2c01123
A team of researchers led by Prof. Dr. Holger Gohlke and Till El Harrar have been using high-performance computing (HPC) resources at the Jülich Supercomputing Centre (JSC) to better understand how aqueous ionic liquids and seawater interact with enzymes relevant for a host of biotechnological applications. Recently, the team focused on how aqueous ionic liquids—reminiscent to molten salts, certain types of mineral-rich hydrothermal waters and the like—impact behavior of the enzymes Lipase A from Bacillus subtilis. The team published three papers on its research.
Using the JUWELS supercomputer at JSC, the team was able to chart the long-range effects on the enzymes that impact structure, evaluate in unprecedented detail intermolecular interactions between amino acids occurring within enzymes, and was able to identify mechanisms to strengthen enzyme resistance to negative impacts from aqueous ionic liquids, opening up new avenues to improve their efficacy in biotechnological applications.
For the full report, click here.
For the team’s recent papers, click here for paper one (paper two) (paper three).