Dr. Hai Lin
Associate Professor, Chemistry Department,
University of Colorado Denver,
SI 4126B, Campus Mail 194,

PO Box 173364, Denver, CO 80217

Tel: +1-303-352-3889 Fax: +1-303-556-4776 
E-mail: hai.lin@ucdenver.edu

(Updated 5/24/2012) (Publication Updated 5/24/2012)

Group website at Computational Chemistry at UC-Denver

Curriculum vitae

Education

1993	BSc. Eng.	Computer Science	University of Science and Technology of China
1995	M. S.	Physics	University of Science and Technology of China
1998	Ph. D.	Chemistry	University of Science and Technology of China

Positions and Appointments

2011-now	Associate Professor, University of Colorado Denver
2005-2011	Assistant Professor, University of Colorado Denver
2003-2005	Minnesota Supercomputing Institute Research Scholar, University of Minnesota
2005	Project Manager for Integrated Tools for Computational Chemical Dynamics, University of Minnesota
2001-2003	Max-Planck Postdoctoral Fellow, Max-Planck Institute for Carbon Research, Germany
2000-2001	Alexander von Humboldt Fellow, University-Wuppertal, Germany
1998-2000	Assistant Professor, University of Science and Technology of China

Awards/Fellowship

• National Science Foundation CAREER Award (2010)
• Excellence in Research & Creative Work Award (2007), College of Liberal Arts and Sciences, University of Colorado Denver
• Research Corporation Cottrell College Science Award (2006)
• Minnesota Supercomputing Institute Research Scholarship (2003)
• Max-Planck Postdoctoral Research Fellowship (2001-2003, Germany)
• Alexander von Humboldt Research Fellowship (1999, Germany)
• Excellent Prize of President Scholarship of Chinese Academy of Sciences (1998, China)

Research

Computer modeling and simulations of complex systems in chemistry, biochemistry, biophysics, and material sciences

Method Development

(1) Combined quantum-mechanical /molecular-mechanical (QM/MM) methods

(2) Reaction dynamics with multi-dimensional tunneling

(3) Multi-configuration molecular mechanics (MCMM)

(4) Many-body expansion for condensed-phase simulation

Applications

(1) Properties and functionalities of enzymes, ion channels, and protein/DNA/RNA complexes

(2) Highly accurate potentials, dipoles, spectroscopy, and dynamics for molecules and clusters

More about Research

Recent Peer-reviewed Articles (* indicates undergraduate or M.S. students)

1. Pezeshki, S.; Lin, H. "Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds." Journal of Chemical Theory and Computation, 2011, 7, 3625-3634.

2. *Smith, M.; Lin, H. "Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters." Chemical Physics Letters, 2011, 502, 112-117.

3. *Ader, L.; Jones, D. N. M.; Lin, H. "Alcohol binding to the odorant binding protein LUSH: Multiple factors affecting binding affinities."Biochemistry, 2010, 49, 6136-6142.

4. Zhang, Y.; Lin, H. "Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond."Theoretical Chemistry Accounts 2010, 216, 315-322.

5. Zhang, Y.; Lin, H. "Quantum tunneling in testosterone 6β-hydroxylation by cytochrome P450: Reaction dynamics calculations employing multiconfiguration molecular-mechanical potential energy surfaces."Journal of Physical Chemistry A 2009, 113, 11501-11508.

6. Zhang, Y.; Lin, H. "Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems."Journal of Chemical Theory and Computation 2008, 4, 414-425.

7. Zhang, Y.; *Morisetti, P.; *Kim, J.; *Smith, L., Lin, H. "Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4."Theoretical Chemistry Accounts 2008, 121, 313-319.

Computational program packages (co-authored) qmmm, mbpac, mc-tinker, mc-tinkerate

Full List of Publications

Research Supports

1. National Science Foundation (PI, 2009-2014) "CAREER: Multiscale Simulations of Chloride Transport Proteins by Combined Quantum and Classic Mechanical Approaches," Grant No. CHE-0952337, $625,000

2. National Science Foundation (PI, 2009) "Mathematics and Chemistry" Subcontract (NSF/1717-528-6056, $17,090) of "Institute for Mathematics and its Applications," Grant No. 9810289.

3. William R. Wiley Environmental Molecular Sciences Laboratory (co-PI, 2009) "Computational Chemical Dynamics of Complex Systems" (Grant No. GC34900) 800,000 node-hours CPU time at the Molecular Science Computing Facility, a U.S. Department of Energy national scientific user facility located at Pacific Northwest National Laboratory.

4. National Science Foundation (Senior Personnel, 2008) "MRI-Consortium: Acquisition of a Supercomputer by the Front Range Computing Consortium," $3,995,000.

5. Research Corporation (PI, 2006-2011) "Reaction mechanism and dynamics of cytochrome P2450 3A4 enzyme by combined quantum mechanical/molecular mechanical computation," Grant No. CC6725, $34,950

6. National Natural Science Foundation of China (PI, 2000) "Study of the highly excited molecular overtones by Fourier Transform Intra-cavity Laser Absorption Spectroscopy (FT-ICLAS),"Grant No. 29903010

Interested students are very welcomed to contact me via email (hai.lin@ucdenver.edu) for research projects and research positions. In particular, I am a mentor associated with the LAB COATS (http://www.ucdenver.edu/labcoats) program; undergraduate students participated in this program are welcome to contact me for research opportunities.

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