Petascale Simulations of Biomolecular Function and Conformational Change

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Roughly 70 million Americans suffer from chronic pain - more than from diabetes, heart disease and cancer combined. Yet the fundamental causes of pain are still not understood and patients are left with few treatment options other than the administration of opiates and closely related drugs. Opioids, however, often lead to the development of tolerance and dependence, and are thus severely limited in their treatment efficacy. With nearly 7 million Americans abusing prescription painkillers), a push from the sphere of basic research toward clinical applications is now more pressing than ever. The development of safe opioid analgesics is at the forefront of this ambition.This project's objective is two-fold: 1) uncover details in the pain signaling mechanism of the µ-opioid receptor (µ-OR) - a key protein in the management of pain in the body - and push the development of non-addictive opioid analgesics, and 2) develop a technology that will enable the study of similarly large and complex biological systems by other research groups in the scientific community.