Computer Simulations to Understand Disease Mechanisms

ID: 3390
School: School of Science, Technology, Accessibility, Mathematics, and Public Health
Program: Chemistry
Status: Ongoing
Start date: September 2016


This project utilizes multiscale computer simulation methods to understand Mendelian disease mechanisms at the molecular level. Computer simulations use the tools of math and physics to solve problems in chemistry, biology, and medicine. Mendalian diseases are monogenic disorders caused by a variation in one gene and sometimes run in families. In general, these are rare genetic disorders with no cure. Our approach is to understand how a single variation in a single gene can cause a disease at the molecular level. This is done by simulations of the natural and variant proteins and comparing various properties. Once we understand the effects of single variations, our next step is to possibly design drugs to reverse the harmful effects. Currently, computer simulations are being run in our HPC Limulus supercomputer, as well as Clemson Palmetto Supercomputing cluster through our collaboration.

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Approved Products


Kucukkal, T. G. (2017). A Whone New Virtual World: Computational Chemistry. Presented at Gallaudet University Research Expo, Washington, DC.

Kucukkal, T. G. (2017). Effects of Rett Syndrome Mutations on MeCP2 Stability and Binding to DNA. Presented at International Conference on GEnomic Medicine, Baltimore, MD.