NIH Invests $2M in Computational Research Models To Study Role of Lipids and Proteins in Diseases

The National Institutes of Health (NIH) has invested $2 million in a computational study geared towards developing foundational models for lipids and their interactions with proteins that will allow more accurate molecular simulations to better understand their role in disease development and treatment.

This NIH grant supports research led by Professor Jeffery Klauda in the Department of Chemical and Biomolecular Engineering focusing on improving the accuracy of molecular dynamics simulations, which are simulation tools that mimic the interaction between lipid membranes and their associated proteins. This supported research applies these models toward studying the roles of lipids and proteins in disease development and future treatments focusing on cholesterol transport within cells and signaling proteins associated with cellular growth.

Although molecular dynamics simulations have increasingly advanced in their capabilities, more efforts are underway to improve the accuracy of these tools, which would enable better understanding of diseases—with implications in immune system responses, growth cycle of bacteria, and diabetes, among others.

“While the disease focus of this project is proteins involved in cellular lipid regulation and controlling neuronal and cancer growth, the improved fundamental models developed are not limited to our lab’s work,” he said.

Klauda’s group is mainly focused on expanding the knowledge of cellular structure and function that can bridge the fundamental science gaps to develop disease treatments. In this project, funded by the National Institute of General Medical Sciences Maximizing Investigators' Research Award (MIRA), his group will concentrate on building simulation tools for lipids and proteins that will then be used to study mechanisms associated with elevated cholesterol, multiple sclerosis and cancer. However, the professor says that the impact of this work extends to wider applications.

“These models will allow researchers across the globe to accurately simulate cellular membranes and associated proteins towards investigating a plethora of disease mechanisms and development of associated treatments,” said Klauda.

Published April 21, 2026