Publications in Peer-reviewed Journals

* as corresponding (or joint-corresponding) author

1.      M Dong, YQ Si, SY Sun, XP Pu, ZJ Yang, LR Zhang, LH Zhang, FP Leung, CMC Lam, AKY Kwong, J Yue, Y Zhou, IA Kriksunov, Q Hao and HC Lee (2011) Org. Biomol. Chem., 9, 3246-3257. Design, synthesis and biological characterization of novel inhibitors of CD38.

2.      HM Zhang, R Graeff, Z Chen, LR Zhang, LH Zhang, HC Lee* & Q Hao* (2011) J. Mol. Biol. Vol. 405: 1070-1078. Dynamic Conformations of the CD38-Mediated NAD Cyclization Captured in a Single Crystal.

3.      S. Cornaby, D. M. E. Szebenyi, D.-M. Smilgies, D. J. Schuller, R. Gillilan, Q. Hao and D. H. Bilderback (2010) Acta Cryst. D66, 2-11. Feasibility of one-shot-per-crystal structure determination using Laue diffraction.

  1. Q Liu, R Graeff, IA. Kriksunov, H Jiang, B Zhang, N Oppenheimer, H Lin, BVL Potter, HC Lee*, and Q Hao* (2009) J. Biol. Chem., Vol. 284: 27637-27645. Structural Basis for Enzymatic Evolution from a Dedicated ADP-ribosyl Cyclase to a Multifunctional NAD Hydrolase.
  2. R Graeff, Q Liu, IA Kriksunov, M Kotaka, N Oppenheimer, Q Hao* and HC Lee* (2009) J. Biol. Chem., Vol. 284: 27629-27636. Mechanism of Cyclizing NAD to Cyclic ADP-ribose by ADP-ribosyl Cyclase and CD38.(Cover feature, Paper of the Week)
  3. X Hong & Q Hao* (2009) J. Appl. Cryst., 42, 259-264. Combining solution wide-angle X-ray scattering and crystallography: determination of molecular envelope and heavy-atom sites.
  4. X Hong & Q Hao (2009) Appl. Phys. Lett. 94, 083903. High resolution pair-distance distribution function P(r) of protein solutions.
  5. H Jiang, J Congleton, Q Liu, P Merchant, F Malavasi, HC Lee, Q Hao, A Yen and H Lin (2009). J. Am. Chem. Soc., 131 (5), 1658–1659. Mechanism-Based Small Molecule Probes for Labeling CD38 on Live Cells.
  6. X Hong & Q Hao (2009) Rev. Sci. Instrum. 80, 014303. Measurements of accurate x-ray scattering data of protein solutions using small stationary sample cells.
  7. Q Liu, R Graeff, IA Kriksunov, CMC Lam, HC Lee & Q Hao* (2008) Biochemistry, 47(52), 13966–13973. Conformational Closure of the Catalytic Site of Human CD38 Induced by Calcium.
  8. Q Liu, IA Kriksunov, Z Wang, R Graeff, HC Lee &  Q Hao* (2008) J. Phys. Chem. B, 112 (47), 14682-14686. Hierarchical and Helical Self-Assembly of ADP-Ribosyl Cyclase into Large-Scale Protein Microtubes.
  9. Q Liu, IA Kriksunov, H Jiang, R Graeff, H Lin, HC Lee & Q Hao* (2008), Chemistry & Biology, Volume 15, Issue 10, 1068-1078. Covalent and Noncovalent Intermediates of an NAD Utilizing Enzyme, Human CD38.
  10. DC. Sayle, S Seal, ZW Wang, BC. Mangili, DW. Price, AS. Karakoti,, SVTN. Kuchibhatla, Q Hao, G Möbus, X Xu, and  TXT. Sayle (2008), ACS Nano, 2(6), 1237–1251. Mapping Nanostructure: A Systematic Enumeration of Nanomaterials by Assembling Nanobuilding Blocks at Crystallographic Positions.
  11. QQ Huang, XG Hong & Q Hao (2008) FEBS Letters, 582, 1431-1436. SNAP-25 is also an iron–sulfur protein.
  12. Q Liu, IA Kriksunov, C Moreau, R Graeff, BVL Potter, HC Lee* & Q Hao* (2007) J. Biol. Chem., Vol. 282, 24825-24832,. Catalysis associated conformational changes revealed by human CD38 complexed with a non-hydrolyzable substrate analog.
  13. W Xing, Y Zou, Q Liu, J Liu, X Luo, QQ Huang, S Chen, L Zhu, R Bi, Q Hao, JW Wu, JM Zhou &  J Chai (2007) Nature. 449, 243-247. The structural basis for activation of plant immunity by bacterial effector protein AvrPto.
  14. CU Kim, Q Hao & SM Gruner (2007). Acta Cryst. D63, 653-659. High-pressure cryocooling for capillary sample cryoprotection and diffraction phasing at long wavelengths.
  15. H. Rong, Y. Li, X. Shi, X. Zhang, Y. Gao, H. Dai, M. Teng, L. Niu, Q. Liu and Q. Hao (2007) Acta Cryst. D63, 730-737. Structure of human upstream binding factor HMG box 5 and site for binding of the cell-cycle regulatory factor TAF1.
  16. H Wang, Y Yan, Q Liu, Y Huang, Y Shen, L Chen, Y Chen, QY Yang, Q Hao, KW Wang & JJ Chai (2007) Nature Neuroscience, 10, 32 - 39. Structural basis for modulation of Kv4 K+ channels by auxiliary KChIP subunits.
  17. Q. Liu, I. A. Kriksunov, R. Graeff, H. C. Lee*, and Q. Hao* (2007) J. Biol. Chem., Vol. 282, 5853-5861. Structural basis for formation and hydrolysis of calcium messenger cyclic ADP-ribose by human CD38.
  18. J Fan, Q liu, Q Hao, MK. Teng, and LW Niu (2007) J. Bacteriol. 189 (9): 3573-3580. Crystal Structure of Uroporphyrinogen Decarboxylase from Bacillus subtilis.
  19. P Zhang, J Du, B Sun, X Dong, G Xu, J Zhou, QQ Huang, Q Liu, Q Hao and JP Ding (2006). Nucleic Acids Research, Vol. 34, 6621-6628. Structure of human MRG15 chromo domain and its binding to Lys36-methylated histone H3.
  20. Q. Liu, I. A. Kriksunov, R. Graeff, C. Munshi, H. C. Lee*, and Q. Hao* (2006) J. Biol. Chem., Vol. 281, 32861-32869. Structural basis for the mechanistic understanding of human CD38 controlled multiple catalysis.
  21. R. Graeff, Q. Liu, I. A. Kriksunov, Q. Hao*, and H.C. Lee* (2006) J. Biol. Chem., Vol. 281, 28951-28957. Acidic residues at the active sites of CD38 and ADP-ribosyl cyclase determine NAADP synthesis and hydrolysis activities.
  22. Q. Hao* (2006) Acta Cryst. D62, 909-914. Macromolecular envelope determination and envelope-based phasing. (Cover feature)
  23. C.R. Simmons, Q. Liu, Q.Q. Huang, Q. Hao, T.P. Begley, P.A. Karplus, and M.H. Stipanuk (2006). J. Biol. Chem., Vol. 281, 18723-18733. Crystal structure of mammalian cysteine dioxygenase: A novel mononuclear iron center for cysteine thiol oxidation. (Cover feature)
  24. C.U. Kim, Q. Hao & S.M. Gruner (2006) Acta Cryst. D62, 687-694. Solution of protein crystallographic structures by high-pressure cryocooling and noble-gas phasing
  25. Q. Shen, Q. Hao, and S. M. Gruner (March 2006) Physics Today, 59(3), 46-52. Macromolecular Phasing (Invited review). Japanese version (2006): Parity, Vol. 21, No. 10, 4-13.
  26. X.W. Li, M. Guo, J. Fan, W.Y. Tang, D.Q. Wang, H.H. Ge, H. Rong, M.K. Teng, L.W. Niu, Q. Liu, and Q. Hao (2006) Protein Science. 15:761-773. Crystal structure of 3-hydroxyanthranilic acid 3,4-dioxygenase from Saccharomyces cerevisiae: A special subgroup of the type III extradiol dioxygenase.
  27. A. Kazimirov, D.-M. Smilgies, Q. Shen, X. Xiao, Q. Hao, E. Fontes, D. H. Bilderback, S. M. Gruner, Y. Platonov and V. V. Martynov (2006) J. Synchrotron Rad. 13, 204-210. Multilayer X-ray optics at CHESS.
  28. N. Yan, J. Chai, E. S. Lee, L. Gu, Q. Liu, J. He, J.-W. Wu, D. Kokel, H. Li, Q. Hao, D. Xue and Y. Shi (2005) Nature, 437, 831-837. Structure of the CED-4−CED-9 complex provides insights into programmed cell death in Caenorhabditis elegans.
  29. C. R. Simmons, Q. Hao and M. H. Stipanuk (2005) Acta Cryst. F61, 1013-1016. Preparation, crystallization and X-ray diffraction analysis to 1.5  Ε resolution of rat cysteine dioxygenase, a mononuclear iron enzyme responsible for cysteine thiol oxidation.
  30. D. J. Schuller, Q. Liu, I. A. Kriksunov, A. M. Campbell, J. Barrett, P. M. Brophy, Q. Hao* (2005) Proteins: Structure, Function, and Bioinformatics, vol 61, 1024-1031. Crystal structure of a new class of glutathione transferase from the model human hookworm nematode Heligmosomoides polygyrus.
  31. Q. Liu, I. A. Kriksunov, R. Graeff, C. Munshi, H. C. Lee*, and Q. Hao* (2005) Structure, vol. 13, 1331-1339. Crystal Structure of Human CD38 Extracellular Domain. (Cover feature)
  32. J. Wang, B. Shen, M. Guo, X. Lou, Y. Duan, X. P. Cheng, M. Teng, L. Niu, Q. Liu, Q. Huang, and Q. Hao (2005). Biochemistry, 44 (30), 10145 –10152. Blocking Effect and Crystal Structure of Natrin Toxin, a Cysteine-Rich Secretory Protein from Naja atra Venom that Targets the BKCa Channel.
  33. Q. Huang, Q. Liu and Q. Hao* (2005). J. Mol. Biol. Vol 348, 951-959. “Crystal Structures of Fms1 and its Complex with Spermine Reveal Substrate Specificity
  34. U. Englich, A. Kazimirov, Q. Shen, D. H. Bilderback, S. M. Gruner and Q. Hao* (2005). J. Synchrotron Rad. 12, 345-348.  “Crystallographic data collection using a 0.22% bandwidth multilayer.”
  35. M. Guo, M. Teng, L. Niu, Q. Liu, Q. Huang, and Q. Hao (2005) J. Biol. Chem., Vol. 280, 12405-12412. “Crystal structure of cysteine-rich secretory protein stecrisp reveals the cysteine-rich domain has a K+channel inhibitor-like fold
  36. G. Xu, M. Teng, L. Niu, P. Liu, Y. Dong, Q. Liu, Q. Huang & Q. Hao (2004). Acta Cryst. D60, 2035-2037. “Purification, characterization, crystallization and preliminary X-ray crystallographic analysis of two novel C-type lectin-like proteins: Aall-A and Aall-B from Deinagkistrodon acutus venom”.
  37. X. Lou, Q. Liu, X. Tu, J. Wang, M. Teng, L.W. Niu, D.J. Schuller, Q. Huang, Q. Hao* (2004) J. Biol. Chem., vol 279, 39094-39104. “The Atomic Resolution Crystal Structure of Atratoxin Determined by SAD Phasing”
  38. Q. Liu, Q. Huang, X. G. Lei & Q. Hao* (2004) Structure, vol 12, 1575-1583. “Crystallographic Snapshots of Aspergillus fumigatus Phytase, Revealing Its Enzymatic Dynamics”.
  39. J.W. Wang, J.R. Chen, Y.X. Gu, C.D. Zheng, F. Jiang, H.F. Fan, T.C.  Terwilliger & Q. Hao (2004) Acta Cryst. D60, 1244-1253. “SAD phasing by combination of direct methods with the SOLVE/RESOLVE procedure”.
  40. Hao Q.* (2004) J. Appl. Cryst. 37, 498-499. “ABS: a program to determine absolute configuration and evaluate anomalous scatterer substructure”.
  41. J. Wang, M. Guo, X. Tu, D. Zheng, M. Teng, L. Niu, Q. Liu, Q. Huang and Q. Hao (2004) Acta Cryst. D60, 1108-1111. “Purification, partial characterization, crystallization and preliminary X-ray diffraction of two cysteine-rich secretory proteins from Naja atra and Trimeresurus stejnegeri venoms”.
  42. H. Zhang, M. Teng, L. Niu, Y. Wang, Y. Wang, Q. Liu, Q. Huang, Q. Hao, Y. Dong and P. Liu (2004) Acta Cryst. D60, 974-977. “Purification, partial characterization, crystallization and structural determination of AHP-LAAO, a novel L-amino-acid oxidase with cell apoptosis-inducing activity from Agkistrodon halys pallas venom”.
  43. Xiang T, Liu Q, Deacon AM, Koshy M, Kriksunov IA, Lei X, Hao Q* & Thiel DJ* (2004) J. Mol. Biol., Vol 339/2, 437-445. "Crystal Structure of a Heat-resilient Phytase from Aspergillus fumigatus, Carrying a Phosphorylated Histidine".
  44. Love ML, Szebenyi DME, Kriksunov IA, Thiel DJ, Munshi C, Graeff R, Lee HC*, Hao Q* (2004) Structure, vol 12, 3, 477-486. "ADP-ribosyl cyclase: crystal structures reveal a covalent intermediate".
  45. J. Zang, Z. Zhu, Y. Yu, M. Teng, L. Niu, Q. Huang, Q. Liu and Q. Hao (2003) Acta Cryst., D59, 2310-2312. "Purification, partial characterization and crystallization of acucetin, a protein containing both disintegrin-like and cysteine-rich domains released by auto-proteolysis of a P-III-type metalloproteinase AaH-IV from Agkistrodon acutus venom".
  46. Hao Q*., Gu Y.X., Yao J.X., Zheng C.D. & Fan H.F. (2003) J. Appl. Cryst. 36, 1274-1276. "SAPI: a direct-methods program for finding heavy-atom sites with SAD or SIR data
  47. Olczak A. Cianci M., Hao Q., Rizkallah P.J., Raftery J. & Helliwell J.R. (2003) Acta Cryst. A59, 327-334. "Softer-SWAT (Softer-Single Wavelength Anomalous Technique): potential in high-throughput protein crystallography". 
  48. Kriksunov I.A., Schuller D.J., Campbell A.M., Barrett J., Brophy P.M. & Hao Q.* (2003) Acta Cryst, D59, 1262-1264. "Crystallization and preliminary crystallographic analysis of a new class of glutathione transferase from nematodes". 
  49. Liu Q., Weaver A.J.,  Xiang T., Thiel D.J. and Hao Q.* (2003) Acta Cryst. D59, 1016-1019. "Low-resolution molecular replacement using a six-dimensional search". 
  50. Q. Hao*, (2001), Acta Cryst. D57. 1410-1414. "Phasing from an Envelope". (cover feature)
  51. Gu, Y.X., Liu, Y.D., Hao, Q. Ealick, S.E. & Fan, H.F. (2001) Acta Cryst. D57. 250-253. "Direct-method Aided Phasing of MAD Data." 
  52. Q. Hao* (2000) J. Syncrotron Radiation, 7, 148-151. Direct phasing of One-wavelength Anomalous Scattering Data
  53. Q. Hao*, Y.X. Gu, C.D. Zheng, & H.F. Fan (2000) J. Appl. Cryst. 33, 980-981. OASIS: A Program for Breaking Phase Ambiguity in OAS or SIR
  54. D.M. Ockwell, M.A. Hough, J.G. Grossmann, S.S. Hasnain & Q. Hao* (2000) Acta Cryst. D56. 1002-1006. Implementation of cluster analysis for ab initio phasing using the molecular envelope from solution X-ray scattering.
  55. Y.X. Gu, Y.D. Liu, Q. Hao, & H.F. Fan (2000) Acta Cryst. A56, 592-595. Solving crystal structures from 2-wavelength X-ray powder diffraction data - breaking the phase ambiguity in noncentrosymmetric case
  56. Y Xie and Q Hao* (1999) Acta Cryst., D55, 238-242. Estimating unobserved Laue reflections using the maximum entropy method
  57. Q Hao*, F E Dodd, J G Grossman and S S Hasnain (1999) Acta Cryst., D55, 243-246. Ab initio phasing using molecular envelope from x-ray solution scattering
  58. Y D Liu, Y X Gu, C D Zheng, Q Hao and H F Fan (1999) Acta Cryst., D55, 846-848. Combining direct methods with isomorphous replacement or anomalous scattering data VIII. Phasing experimental SIR data with the replacing atoms in centrosymmetric arrangement
  59. S Arzt, J W Campbell, M M Harding, Q Hao and J R Helliwell (1999) J. Appl. Cryst., 32, 554-562. LSCALE - the new normalisation, scaling and absorption correction program in the Daresbury Laue software suite
  60. Y D Liu, I Harvey, Y X Gu, C D Zheng, Y Z He, H F Fan, S S Hasnain and Q Hao (1999) Acta Cryst. D., 55, 1620-1622. Is single-wavelength anomalous scattering sufficient for solving phases? A comparison of different methods for a 2.1 angstrom structure solution
  61. Y P Nieh, J Raftery, S Weisgerber, J Habash, F Schotte, T Ursby, M Wulff, A Hadener, J W Campbell, Q Hao and J R Helliwell (1999) J. Synchrotron Radn., 6, 995-1006. Accurate and highly complete synchrotron protein crystal Laue diffraction data using the ESRF CCD and the Daresbury Laue software
  62. I Harvey, Q Hao, E M H Duke, W J Ingledew and S S Hasnain (1998) Acta Cryst., D54, 629-635. Structure determination of a 16.8 kDa copper protein at 2.1A resolution using anomalous scattering data with direct methods
  63. J W Campbell, Q Hao, M M Harding, N D Nguti and C Wilkinson (1998) J. Appl. Cryst., 31, 496-502. LAUEGEN version 6.0 and INTLDM
  64. X F Zheng, Y X Gu, C D Zheng, Y D Mo, H F Fan and Q Hao (1997) Acta Cryst., D53, 49-55. Use of Single Isomorphous Replacement Data of Proteins - Resolving the Phase Ambiguity and a New Procedure for Phase Extension. 
  65. X F Zheng, Y X Gu, C D Zheng, Y D Mo, H F Fan and Q Hao (1997) Zeit. fur Krist., 212, 95-98. A procedure for ab initio phasing of one-wavelength anomalous scattering data from proteins - combining direct methods with the solvent flattening technique. 
  66. Y Xie and Q Hao* (1997), Acta Cryst., A53, 643-648. “Evaluation of reflection intensities for the components of multiple Laue diffraction spots by the maximum entropy method”. 
  67. Zheng, X.F., Fan, H.F., Hao, Q.*, Dodd, F. & Hasnain, S.S. (1996) Acta Cryst. D52, 937-941. "Direct-Method Structure Determination of the Native Azurin II Protein Using One-wavelength Anomalous Scattering Data".
  68. Debenham, M., Hao, Q.*, Hasnain, S.S., Dodd, F., Abraham, Z.H.L. and Eady, R.R. (1996). J. Synchrotron Radiation. 3, 14-19. "Structure Solution of Azurin II from Alcaligenes xylosoxidans Using Laue Method: Possibility of studying in situ redox changes using X-rays".
  69. Campbell, J.W., Clifton, I.J., Harding, M.M. and Hao, Q., (1995). J. Appl. Cryst., 28, 635-640. "The Laue Data Module (LDM) --- a software development for Laue X-ray Diffraction Data processing."
  70. Hao Q.*, Harding M.M. and Campbell, J.W. (1995). J. Appl. Cryst., 28, 447-450. "Determination of dmin and lmin from the intensity distribution of Laue Patterns."
  71. Hao Q.*, Harding M.M. and Campbell, J.W. (1995). J. Synchrotron Radiation. 2, 27-30. "Evaluation of Reflection Intensities for the Components of Multiple Laue Diffraction Spots. III. Using a Real-Space Density Modification Method."
  72. Dodd I.M., Hao Q., Harding M.M. and Prince S.M. (1994). Acta Cryst., B50 , 441-447. "Structure Determination with Laue Diffraction Data - Including Refinement when Anomalous Scatterers are Present."
  73. Campbell J.W., Deacon A., Habash J., Helliwell J.R., McSweeney S., Hao Q., Raftery J. and Snell E. (1994). Bulletin of Materials Science, 17, 1-18. "Electron Density Maps of Lysozyme Calculated Using Synchrotron Laue Data Comprising Singles and Deconvoluted Multiples."
  74. Campbell J.W. and Hao Q. (1993). Acta Cryst., A49, 889-893. "Using the Wavelength Normalisation Curve to Deconvolute Laue Multiple Harmonic Spots."
  75. Hao Q.*, Campbell J.W., Harding M.M. and Helliwell J.R. (1993) Acta Cryst., A49, 528-531. "Evaluating Reflections Intensities for the Components of Multiple Laue Diffraction Spots by Direct Methods."
  76. Fan H, Hao Q and Woolfson, M. (1991) Zeit. fur Krist., 197, 197-208. "Protein and Direct Methods."
  77. Fan H, Hao Q and Woolfson, M. (1990) Acta Cryst., A46, 659-644. "The application of One-Wavelength Anomalous Scattering. II. An analytical Approach for Phase Determination."
  78. Fan H, Hao Q and Woolfson, M. (1990) Acta Cryst., A46, 656-659. "The Application of One-Wavelength Anomalous Scattering. I. Combining Results of Different Methods."
  79. Fan H, Hao Q, Gu Y, Qian J, Zheng C & Ke HM (1990). Acta Cryst., A46, 935-939. "Combining Direct Methods with Isomorphous Replacement or Anomalous Scattering Data. VII. Ab Initio Phasing of One-wavelength Anomalous Scattering Data from a small Protein."
  80. Hao Q and Woolfson, M. (1989) Acta Cryst., A45, 794-797. "Application of the Ps-Function Method to Macromolecular Structure Determination."
  81. Fan H, Qian J, Yao J, Zheng C and Hao Q (1988). Acta Cryst., A44, 691-692. "The Program SAPI and its Applications. II. The Combination of Patterson Superposition and Direct Methods."
  82. Hao Q and Fan H (1988). Acta Cryst., A44, 379-382. "Combining Direct Methods with Isomorphous Replacement or Anomalous Scattering Data. VI. Incorporation of Heavy-Atom Information into Hauptman's Distributions."
  83. Hao Q, Liu Y and Fan H (1987). Acta Cryst., A43, 820-824. "Direct Methods in Superspace. I. Preliminary Theory and Test on the Determination of Incommensurate Modulated Structures."
  84. Toda F., Tagami Y., Hao Q, Fan H and Mak T.C.W. (1986). Chemistry Letters, 1913-1916. "Crystal Structure of a 1:1:1 Molecular Complex of (R)- (+)2,2'-Dihydroxy-1-1'-binaphthyl n,n,n'-Tetra(2-butyl)terephthalamide, and Methanol."

Book Chapters

1.      Hao, Q.* (1999) In Image Processing II: Mathematical Methods, Algorithms, Applications (Ed. by J.M. Blackledge & M.J. Turner), Horwood Publishing Ltd., Chichester; 422-429. "Reflection Intensities for Multiple Laue Diffraction Spots Components (Maximum Entropy Methods)".

2.      H. F. Fan, Q. Hao, I. Harvey, S. S. Hasnain, Y. D. Liu. Y. X. Gu, C. D. Zheng & H. Ke (1998) In Direct Methods for Solving Macromolecular Structures (Ed. by S. Fortier), Kluwer Academic Publishes, The Netherlands; 479. "Applications of direct methods with single isomorphous replacement or one wavelength anomalous scattering data".


1.      Hao Q (2002) CCP4 NEWSLETTER ON PROTEIN CRYSTALLOGRAPHY, 40. OASIS and Xe phasing: potential in high-throughput crystallography.

2.      Hao Q (2002) CHESS News Magazine. Phasing from an Envelope.

3.      Hao Q (2002) CHESS News Magazine. MacCHESS Director`s Report.

4.      Hao Q (2004) CHESS News Magazine. MacCHESS Director`s Report.

5.      Hao Q (2005) CHESS News Magazine. MacCHESS Director`s Report.