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Hao-Bo Guo
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Hao-Bo Guo

Postdoctoral Fellow (2007 - 2014)

Oak Ridge , TN 37831
Work: (865) 241-5175


  1. Ph.D. Physical Chemistry, Tsinghua University.
  2. B.S. Chemistry, Tsinghua University


Current Direction

  • Hg(II) reduction by mercuric ion reductase MerA
  • Hg(II) photoreduction

Research Interests

  • Enzymatic reactions
  • Structural modeling and dynamics of biological molecules
  • Photochemistry

A full list of publications can be found here.

Selected Publications:

  1. P. Lian, H.B. Guo, J.C. Smith, D.Q. Wei, H. Guo. Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: A quantum mechanical/molecular mechanical study. Cellulose 2013, in press. DOI: 10.1007/s10570-013-0011-7
  2. D. Riccardi, H.B. Guo, J.M. Parks, B. Gu, A.O. Summers, S.M. Miller, L. Liang, J.C. Smith, Why Mercury Prefers Soft Ligands. J. Phys. Chem. Lett. 2013, 4, 2317-2322. DOI: 10.1021/jz401075b
  3. D. Riccardi, H.B. Guo, J.M. Parks, B. Gu, L. Liang, J.C. Smith, Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations. J. Chem. Theory Comput. 2013, 9, 555-569. DOI: 10.1021/ct300296k
  4. H.B. Guo, F. He, B. Gu, L. Liang, J.C. Smith, Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives. J. Phys. Chem. A 2012, 116, 11870-11879. DOI: 10.1021/jp3084293
  5. H.B. Guo, A. Johs, J.M. Parks, J.C. Smith, Mercury Detoxification by Bacteria: Simulations of Transcription Activation and Mercury-Carbon Bond Cleavage, in Modeling of Molecular Properties, 2011, 311-324, Willey-VCH. DOI: 10.1002/9783527636402.ch20
  6. Saharay, M.*, H.B. Guo*, J.C. Smith, H. Guo, QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates, in Computational Modelign in Lignocellulosic Biofuel Production, 2010, 135-154, ACS Publications. *co-first authors. DOI: 10.1021/bk-2010-1052.ch007
  7. S. Yang, M. Land, D. Klingeman, D. Pelletier, T.Y. Lu, S. Martin, H.B. Guo, J.C. Smith, S. Brown, Paradigm for industrial Starin Improvement Identifies Sodium Acetate Tolerance Loci in Zymomonas mobilis and Saccharomyces cerevisiae. Proc. Natl. Acad. Sci. USA 2010, 107, 10395-10400. DOI: 10.1073/pnas.0914506107
  8. H.B. Guo, A. Johs, J. Parks, L. Olliff, S.M. Miller, A.O. Summers, L. Liang, J.C. Smith, Structure and Conformational Dynamics of the Metalloregulator MerR upon Binding of Hg(II). J. Mol. Biol. 2010, 398, 555-568. DOI: 10.1016/j.jmb.2010.03.020
  9. H.B. Guo, A. Gorin, H. Guo. A Peptide-Linkage Deletion Procedure for Estimate Energetic Contributions of Individual Peptide Groups in Complex Environment: Application to Parallel Beta-Sheets. Interdiscipl. Sci. Comput. Life Sci. 2009, 1, 12-20. DOI: 10.1007/s12539-008-0011-8
  10. H.B. Guo, H. Guo. Histone Methylation Catalyzed by Protein Lysine Methyltransferase SET7/9 and Origin of Product Specificity. Proc. Natl. Acad. Soc. USA 2007, 104, 8797-8802. DOI:10.1073/pnas.0702981104
  11. Q. Xu*, H.B. Guo*, A. Wlodawer, T. Nakayama, H. Guo. The QM/MM Molecular Dynamics and Free Energy Simulations of the Acylation Reaction Catalyzed by the Serine Carboxyl Peptidase Kumamolisin-As. Biochemistry 2007, 46, 3784-3792. *co-first authors. DOI: 10.1021/bi061737p
  12. H.B. Guo, A. Wlodawer, T. Nakayama, Q. Xu, H. Guo. Catalytic Role of Proton Transfers in the Formation of a Tetrahedral Adduct in a Serine Carboxyl Peptidase. Biochemistry 2006, 45, 9129-9137. DOI: 10.1021/bi060461i
  13. Q. Xu, H.B. Guo, A. Wlodawer, H. Guo. The Importance of Dynamics in Substrate-Assisted Catalysis and Specificity. J. Am. Chem. Soc. 2006, 128, 5994-5995. DOI: 10.1021/ja058831y
  14. H.B. Guo, A. Wlodawer, H. Guo. A General Acid-Base Mechanism for the Stabilization of a Tetrahedral Adduct in a Serine-Carboxyl Peptidase: A Computational Study. J. Am. Chem. Soc. 2005, 127, 15662-15663. DOI: 10.1021/ja0520565
  15. H.B. Guo, N. Rao, Q. Xu. H. Guo. Origin of Tight Binding of a Near-Perfect Transition-State Analog by Cytidine Deaminase: Implications for Enzyme Catalysis. J. Am. Chem. Soc. 2005, 127, 3191-3197. DOI: 10.1021/ja0439625
  16. H.B. Guo, R.F. Beahm, H. Guo. Stabilization and Destabilization of the C-H...O=C Hydrogen-Bonds Involving Proline Residues in Helices. J. Phys. Chem. B 2004, 108, 18065-18072. DOI: 10.1021/jp0480192
  17. H.B. Guo, F. Zhang, G.S. Wu, F. Sun, S. Pu, X. Mai, G. Qi. Multi-wavelength optical storage of diarylethene PMMA film. Optical Materials 2003, 22, 269-274. DOI: 10.1016/S0925-3467(02)00287-2