LIFE SCIENCES
Heinrich Heine University Researchers Further Knowledge of Plant Behavior at the Chemical Level
Principal Investigator:
Prof. Dr. Holger Gohlke
Affiliation:
Heinrich Heine University Düsseldorf, Düsseldorf
Local Project ID:
HDD22
HPC Platform used:
JUWELS Booster at JSC
Date published:
Figure 1. HOLE profile of the AtTPC1 pore in the presence of 0.15 M NaCl, 0.15 M KCl, or 0.1 M CaCl2. Data represent averages from five replica simulations with error bars indicating ± SEM; SF: selectivity filter. Please note that the used crystal structure shows AtTPC1 in the closed conformation. Therefore, the narrowest part of the permeation pathway at the cytosolic side is caused by the gate. For a rough orientation, Na+, K+, and Ca2+ are represented as spheres with ionic radii of Na+~1.1 Å, Ca2+~1.1 Å, and K+~1.5 Å[8]. The bar indicates the distance of 10 Å on the z-axis.
A research team led by Prof. Dr. Holger Gohlke and Dr. Carlos Navarro-Retamal have been using the JUWELS supercomputer at the Jülich Supercomputing Centre (JSC) to better understand how plants respond to changes in their environment at a molecular level. Specifically, the team used JUWELs to simulate how the TPC protein—also prevalent in the human body—helps facilitate information sharing between different parts of a plant in responding to changes in temperature, light, or other conditions that can affect growth. In order to gain a fundamental understanding of the process, the researchers ran computationally intensive molecular dynamics simulations of up to 600,000 atoms.
In its work, the team found that the TPC protein “gate” allowed in more potassium ions than sodium or calcium ions, giving the researchers a fundamental understanding of this process. Further, with a deeper understanding of how TPC behaves in this context, researchers can further investigate the protein’s influence on other plant signaling processes as well as how it influences homeostasis in the human body. The team published its work in the International Journal of Molecular Sciences.
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