From Molecules to Medicine: Overcoming the Time Scale Challenge

Data for Impact Summer Institute 2020

Students on Summer Project Team:
Hassan Al-Khawaldeh '21, Mechanical Engineering
Andrew Donnachie '21, Statistics
Sagar Kania 'G, Mechanical Engineering
Damon Luk '21, Electrical Engineering
Tommy Zheng '22, Biochemistry

Faculty Mentor(s): Ed Webb, Associate Professor, Mechanical Engineering & Mechanics

Project Video: Click here to view

Project description:
Biological processes underpinning human wellness occur over seconds, hours, days, and longer, yet the governing molecular mechanisms occur on time scales from picoseconds to microseconds. Molecular mechanistic understanding of complex biological systems can dramatically impact disease diagnosis and treatment. Even the longest simulations that resolve matter at the atomic scale can only examine atomistic behavior over micro- or perhaps milliseconds. Advanced data processing techniques have emerged that hold promise for the ability to bridge information obtained from molecular-scale descriptions of matter to address questions that manifest at human physiological time scales. In this project, students have developed an understanding of structure/function relationships in biology and the intrinsic multi-time scale nature of addressing human wellness from a molecular point of view. The team learned specific chemical-physical structure-function coupling mechanisms in the human blood protein von Willebrand Factor (vWF), which is potentially implicated in bleeding disorders affecting ~2% of the human population. Team members used molecular scale computational simulations, in conjunction with advanced data processing techniques, to understand how data methods are being used to bridge molecular scale mechanistic information and impact treatment of conditions at the human physiological scale.