12/12/2024
Merz Lab receives grant to model how transition metal ions affect the body and disease
Cleveland Clinic’s Kenneth Merz, PhD, has received a $1.3 million grant from the National Institute of General Medical Sciences to develop advanced computational models for structure, function and dynamics of transition metal (TM) ions.
Toxic levels of TM ions, like copper, iron or zinc, can contribute to diseases, including cancer and diabetes. Researchers are investigating how these ions become imbalanced to prevent concentrations in cells that lead to disease. However, many researchers do not have access to the advanced computational methods needed to simulate how these ions move through our systems.
Dr. Merz has studied TM ions' biological and chemical functions for years to help researchers develop a better understanding of their impact on health. His team in the Center for Computational Life Sciences plans to create a free centralized software hub that provides access to these models, making it easier for scientists around the world to advance their research.
“Our goal is to create a computational method that can facilitate accurate modeling of the structure and transport of TM ions which contribute to their homeostasis,” Dr. Merz says. “Modeling these complex processes is crucial for understanding TM biology and drug interactions that can help us to treat and cure disease.”
The models that can accurately simulate how these ions move require robust computational methods; the programs need to reflect complex biophysics that occur during our body’s processes. Dr. Merz and his team will build the software based on multiple validated classical force field models for TM ions. These force-field models focus on the forces acting between molecules in atoms, which provide detailed insights into TM ion transport that can then be targeted by drug developers.
The project’s long-term goal is to advance TM ion modeling approaches and offer them through the AMBER simulation package, a widely used suite of biomedical simulation programs. Dr. Merz’s team was involved in the early stages of AMBER development, which began in the late 1970’s and is supported by active contributors and developers. Offering the TM ion models through AMBER will provide access to researchers worldwide.
