Hai Lin, PhD, assistant professor of chemistry at the College of Liberal Arts and Sciences at the University of Colorado Denver, recently received the Faculty Early Career Development (CAREER) National Science Foundation (NSF) award, the first CAREER award for the College of Liberal Arts and Sciences and the second for the University of Colorado Denver Campus. Lin is supported by an approximately $625, 000 CAREER award for the Theory, Models and Computational Methods program to carry out his research titled Multiscale Simulations of Chloride Transport Proteins by Combined Quantum and Classis Mechanical Approaches.
“The CAREER program at the NSF is a prestigious grant program that is aimed at providing five years of funding to outstanding scientists at early stages of their independent career,” said Mark Anderson, PhD, chair of the UC Denver Chemistry Department. “The grant has two components – a research component and an educational component. Hai Lin is a computational chemist whose research for his CAREER grant that was recently funded focuses on trying to understand Chloride transport proteins.”
Proteins that form channels and pumps for small molecules and ions across cell membranes are critical for all of life. Failure of such proteins to work properly can cause hereditary diseases such as cystic fibrosis, myotonia (muscle stiffness), renal salt loss, deafness, urinary protein loss, kidney stones, osteoporosis and blindness. Understanding the details of the functioning of such proteins and their molecular dynamics is critical to understanding the mechanisms of movements of ions, such as chloride and protons, across membranes. Rigorous computational analyses of such channels and pumps, and the ions and molecules they move across membranes, is one important approach to understanding how these function and might be regulated, or perhaps corrected in cases of malfunction. This computational approach is what is being funded by NSF.
“We are extremely proud that Hai Lin has received a prestigious NSF CAREER research award,” said Jim Hageman, PhD, associate vice chancellor for research at UC Denver. “His leading-edge contributions in computations of complex molecular structures is being recognized; this award will allow him to advance his work in significant ways and to incorporate new elements of this into his teaching.”
Lin and his coworkers plan to utilize a wide range of computational techniques: quantum mechanical model calculations, combined quantum-mechanical/molecular-mechanical (QM/MM) calculations, and molecular dynamics simulations. An important aspect of this project is the development of high-accuracy and high-efficiency protocols for multi-scale modeling and simulation of transport processes in complex environments. In particular, Lin will develop new methods that allow the quantum and classical models to dynamically exchange atoms and charges during simulations; such exchanges are not possible by conventional methods. The new technique will make it possible to use higher-level quantum theory and longer simulation times, which will surely lead to new insights.
“Progress made in the research will be integrated directly into the curriculum of my Molecular Modeling and Simulation course,” said Lin. “And undergraduate and MS students will participate in the research by doing small subprojects. The research program will be integrated into the LAB COATS (Link to Advanced Biomedical Research Career Opportunities and Training Section) program at UC Denver, the goal of which is to retain undergraduates from underrepresented groups in science and assist them with entry into graduate school and the pursuit of careers in research.”
Lin noted that extensive method development and programming in this project offers rigorous training for graduate students and postdoctoral research associates in computational biochemistry and biophysics, preparing them for independent careers in academics and industry. The computer codes developed in this project will be made available free of charge via Internet. And the project adds to the NSF-funded Rocky Mountain-Middle School Math and Science Partnership (RM-MSMSP), coordinated by Doris Kimbrough, PhD, associate professor of Chemistry at UC Denver. Collaboration with Kimbrough to develop a summer research experience program will boost the content and academic knowledge of middle school mathematics and science teachers, who will in turn inspire the next generation of students to pursue science learning.