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University of Colorado Denver | Anschutz Medical Campus

University of Colorado Denver
 

Dr. Hai Lin 

Associate Professor, Chemistry Department


Dr. Hai Lin
​​

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

 

 

Prof. Hai Lin's Group of Computational Chemistry

 

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

  • Cottrell Scholar, Research Corporation for Science Advancement (2015, for PUI class 2006)
  • Henry Dreyfus Teacher-Scholar Award, Camille & Henry Dreyfus Foundation (2014)
  • Research Corporation for Science Advancement Cottrell College Science Multi-Investigator Award (2013)
  • Alexander von Humboldt Alumni Research Fellowship (2012)
  • 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

Multiscale modeling and simulations of chemical reactions in complex environments

Method Development

1.       Molecular dynamics by open-boundary quantum-mechanics/molecular-mechanics (QM/MM)

2.       Electrostatically embedded many-body expansion of potentials

 

Applications

1.       Chloride and proton transferred by CLC chloride ion transport proteins

2.       Association of synaptotagmin C2 domains with membranes

3.       Cytochrome P450 enzymes: substrate docking and oxidizations

4.       Cluster formation and dynamics of ammonia and sulfuric acids

 

More about Research  

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

  1. *Duster, A.; Wang, C.-H.; *Garza, C.; *Miller, D.; Lin, H. "Adaptive QM/MM: Where are we, what have we learned, and where will we go from here?" Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, in press.
  2. *Chon, N. L.; Osterberg, J. R.; *Henderson, J.; Khan, H.; Reuter, N.; Knight, J. D.; Lin, H. "Membrane docking of synaptotagmin-7 C2A domain: 2. Computations reveal interplay between electrostatic and hydrophobic contributions." Biochemistry2015, 54, 5696-5711. text
  3. Pezeshki, S.; Lin, H. "Adaptive-partitioning QM/MM for molecular dynamics simulations: 4. Proton hopping in bulk water." Journal of Chemical Theory and Computation201511, 2398-2411. text
  4. Pezeshki, S.; *Davis, C.; Heyden, A.; Lin, H. "Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites." Journal of Chemical Theory and Computation2014, 10,4765-4776. text
  5. Pezeshki, S.; Lin, H. "Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems." Journal of Computational Chemistry 2014, 35, 1778-1788. text
  6. Pezeshki, S.; Lin, H. "Recent developments in QM/MM methods towards open-boundary multi-scale simulations." Molecular Simulations 2014, 41, 168-189. text
  7. *Chon, N.; Lee, S.; Lin, H. "A theoretical study of temperature dependence of cluster formation from sulfuric acid and ammonia." Chemical Physics 2014, 433, 60-66. text
  8. *Church, J.; Pezeshki, S.; *Davis, C.; Lin, H. "Charge transfer and polarization for chloride ions bound in clc transport proteins: natural bond orbital and energy decomposition analyses." Journal of Physical Chemistry B 2013, 117, 16029-16043. text
  9. Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H. "Specific Reaction Path Hamiltonian for Proton Transfer in Water: Re-parameterized Semi-empirical Methods." Journal of Chemical Theory and Computation2013, 9, 2672-2686. text
  10. 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 Computation2011, 7, 3625-3634. text
  11. *Smith, M.; Lin, H. "Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters." Chemical Physics Letters2011, 502, 112-117. text
  12. *Ader, L.; Jones, D. N. M.; Lin, H"Alcohol binding to the odorant binding protein LUSH: Multiple factors affecting binding affinities." Biochemistry2010, 49, 6136-6142. text
  13. 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. text
  14. 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. text
  15. 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. text
  16. 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. text

Computational program packages (co-authored) QMMMMBPACMCSI (formerly MC-TINKER)MC-TINKERATE

Full List of Publications  

Research Supports

  1. National Science Foundation (PI, 2016-2019) "Adaptive QM/MM Methods for Proton Transfer in Complex Environments," Grant No. CHE-1564349, $405,000
  2. NERSC (PI, 2015-2016) "Ion Solvation and Transport in complex Environments by Advanced Quantum-Mechanics/Molecular-Mechanics," Grant No. m2495. CPU time 50,000 service units.
  3. XSEDE (PI, 2015-2016) "Multiscale Simulations of Membrane Proteins," Grant No. 140070 (renewed). CPU time 2,188,235 (original 1,738,235 and supplment 450,000) service units.
  4. Camille & Henry Dreyfus Foundation (PI, 2014-2019) "Open-Boundary QM/MM Methods for Multiscale Modeling and Simulations of Chemical Reactions in Complex Environments," Grant No. TH-14-028, $60,000
  5. XSEDE (PI, 2014-2015) "Multiscale Simulations of Membrane Proteins," Grant No. 140070. CPU time 1,181,576 service units.
  6. Research Corporation for Science Advancement (co-PI, 2013-2015) "Hydrophobic and electrostatic driving forces for protein-membrane docking: A combined experimental and computational approach," Grant No. 22399, $100,000
  7. XSEDE (PI, 2013-2014) "Multiscale Simulations of Chloride Transport Proteins," Grant No. 130090. CPU time 150,000 service units.
  8. National Renewal Energy Laboratory (PI, Subcontract 2013) "Catalytic Conversion of Biomass," $35,065
  9. National Science Foundation (PI, 2009-2014) "CAREER: Multiscale Simulations of Chloride Transport Proteins by CombinedQuantum and Classic Mechanical Approaches," Grant No. CHE-0952337, $625,000
  10. 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.
  11. 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.
  12. National Science Foundation (Senior Personnel, 2008) "MRI-Consortium: Acquisition of a Supercomputer by the Front Range Computing Consortium," $3,995,000.
  13. 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
  14. 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.

 

By the way, I found this interesting link: http://www.ratemyprofessors.com/ShowRatings.jsp?tid=1202332

 

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