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University of Colorado Denver College of Liberal Arts and Sciences

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Computational Chemistry

Hai Lin


What is life? More than 50 years ago, Erwin Schrödinger, cofounder of quantum mechanics in the early 1920s and Nobel Prize Laureate, published a book: What is life? In this book, Schrödinger asked, "How can the events in space and time which take place within the spatial boundary of a living organism be accounted for by physics and chemistry?" In other words, can we study life processes at the very fundamental level of atoms and molecules and by physical and chemical principles? This brilliant idea has inspired generations of scientists, and it has led to many exciting discoveries such as the double helix structure of DNA, which have greatly advanced our understanding in life and life processes.

Today, computer modeling and simulations have become important techniques that assists us in the study of biological cells, functional units, and life processes at the atomic level. Computational chemistry provides a powerful way not only to explain the structures and functions of biological systems but also to predict new relations and effects due to biological design, intervention and mutation. For example, how does genetic information lead to producing of proteins? What controls the signal transduction in the nervous system? How does the influenza virus infect the human body? Why are some of the oral drugs we take not working? Those questions are not only very interesting but also fundamentally important to us.

The research in Dr. Lin's group focuses on the development of new methodology for computer modeling and simulations of complex systems. The methods are applied to address a broad range of problems in chemistry, biochemistry and biophysics.

Method Development

  • Combined quantum-mechanical/molecular-mechanical (QM/MM) methods
  • Reaction dynamics with multi-dimensional quantum tunneling
  • Multi-configuration molecular mechanics (MCMM)
  • Many-body expansion for condensed-phase simulations

Applications

  • Properties and functionalities of enzymes, ion channels, nanostructures and protein/DNA/RNA complexes
  • Highly accurate potential energy, dipole moment, spectroscopy and dynamics for polyatomic molecules and clusters