Understanding ion channel behavior is crucial for developing molecular level insights into the origin of many diseases. Ion channels are key components of cell membranes and are responsible for electrical signaling in nerve and muscle cells. Ailments such as heart arrhythmia and seizures occur through the malfunctioning of ion channels. Thus, the research on the theoretical principles underlying the function of ion channels is vital to understanding the causes of, and possibly cures for, a number of neurological and muscular disorders, such as epilepsy, muscular dystrophy, cystic fibrosis and Alzheimer’s disease, and genetic disorders which result from the genetic mutation of ion channels. Our research is specifically targeted on the development of efficient computational approaches for treating large ion channel proteins at the atomic level, with the goal of predicting proteins’ detailed function from knowledge of their atomic structure. Computer modeling and simulation of biomolecules is an important ongoing challenge, since molecular systems obey complex physical laws. The control of electrical signaling (termed gating) requires significant structural rearrangement of the ion channel proteins, the details of which are inaccessible experimentally. Current computational approaches for studying such large-scale conformational changes in proteins are inadequate for most practical applications. The development of special- purpose computational tools to attack this problem is required.
Recent Ion channels Publications from CMUXE:
Journal of Chemical Physics. 132, 234707 (2010) PDF
Journal of Molecular Structure. 972, 41-50 (2010) PDF
Biophysical Journal 98, 999-1008 (2010) PDF
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