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University of Colorado Denver College of Liberal Arts and Sciences

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Faculty & Staff Directory

Hai Lin, Ph.D.

Associate Professor

Email: Hai Lin
Office Location: SCI 4126 B
Phone: (303) 352-3889
Fax: (303) 556-4776
Office hours:
M 10:30-11:59AM
W 10:30-11:59AM
Or by appt.

Area of Expertise:
Theoretical/Computational Chemistry


Ph.D., Chemistry, University of Science and Technology of China, 1998

M.S., Physics, University of Science and Technology of China, 1995

BSc., Eng., University of Science and Technology of China, 1993

Professional Background:

Since 2011, Associate Professor, University of Colorado Denver

2005-2011, Assistant Professor, University of Colorado Denver

2003 – 2005, Minnesota Supercomputing Institute Scholar, University of Minnesota

2001 – 2003, Max-Planck Postdoctoral Fellow, Max-Planck-Institut für Kohlenforschung, Germany

2000 – 2001, Alexander von Humboldt Fellow, Universität-Wuppertal, Germany

1998 – 2000, Assistant Professor, University of Science and Technology of China, China

Research Activities:
Our research focuses on the development and applications of computational methods to study chemical and biological processes in complex environments. Examples include enzymatic reactions, protein-ligand binding, and ion transport.
  • NSF CAREER Award (2010, NSF)
  • Excellence in Research & Creative Work Award (2007, College of Liberal Arts and    Sciences, University of Colorado Denver)
  • Research Corporation Cottrell College Science Award (2006, Research Corporation)

Select Publications

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." J. Chem. Theory Comput., 2011, 7, 3625-3634.

Smith, M.; Lin, H. "Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters." Chem. Phys. Lett., 2011, 502, 112-117.

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.

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

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

Zhang, Y.; Lin, H. "Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems." J. Chem. Theory Comput. 2008, 4, 414-425.

Zhang, Y.; Morisetti, P.; Kim, J.; Smith, L., Lin, H. "Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4." Theor. Chem. Acc. 2008, 121, 313-319.

Zhang, Y.; Lin, H.; Truhlar, D. G. "Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum mechanical and molecular mechanical calculations." J. Chem. Theory Comput. 2007, 3, 1378-1398.

Lin, H.;
Truhlar, D. G. "QM/MM: What have we learned, where are we, and where do we go from here?" Theor. Chem. Acc. 2007, 117, 185-199.

Heyden, A.; Lin, H.; Truhlar, D. G. "Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations." J. Phys. Chem. B 2007, 111, 2231-2241.

Lin, H.;
Zhao, Y.; Tischchenko, O.; Truhlar, D. G. "Multiconfiguration molecular mechanics based on combined quantum mechanical and molecular mechanical calculations." J. Chem. Theory Comput. 2006, 2, 1237-1254.

Lin, H.;
Truhlar, D. G. "Redistributed charge and dipole schemes for combined quantum-mechanical and molecule mechanical calculations." J. Phys. Chem. A 2005, 109, 3991-4004.

CHEM 2031 and CHEM 2061: General Chemistry I & II 

CHEM 4511 and CHEM 4521: Physical Chemistry I & II 

CHEM 4518 and CHEM 4538: Physical Chemistry Lab I & II 

CHEM 5510: Computational Chemistry

CHEM 5530: Advanced Physical Chemistry

CHEM 5600: Molecular Modeling and Simulations