Junming Ho

Junming Ho

Junming Ho

Lecturer and DECRA Fellow

Contact details

Email: junming.ho@unsw.edu.au



Research Group Website


Biographical Details

Junming is a graduate of the University of Western Australia (B.Sc.) and the Australian National University (B.Sc. (Hons) and PhD). He was the receipient of the Lady James Prize for Physical Science (UWA), University Medal (ANU), Director's Prize (ANU) and Cornforth Medal (RACI). After obtaining his PhD under the mentorship of Prof Michelle Coote and Prof Christopher Easton at the ANU, he moved to Yale as an A*STAR International Fellow. Since mid-2015, he was a research scientist in the Institute of High Performance Computing in Singapore before commencing his current position in UNSW. In 2017, he was awarded an ARC Discovery Early Career Researcher Award. 

Research Interests

We develop and apply computational methods to help design and develop new catalysts and drug molecules. Topics of particular interest include, but are not limited to organocatalysis, reactivity on surfaces, machine learning in chemistry and modelling solvent effects. Examples of current projects:

  • Large-scale prediction of pKas of organocatalysts and drug molecules
  • Computer-aided design of new catalysts and anion receptors
  • Hybrid quantum mechanics/molecular mechanics simulations of solvation and surface dynamics
  • Developing linear-scaling ab initio composite methods for quantum thermochemistry and kinetics


5 August 2017: Two PhD scholarships (international or local) available to start in 2018. Interested students are encouraged to send me a CV with contact details of 2 referees. Informal enquiries about potential projects are also welcomed. 

Projects can generally be tailored to suit the interest and background of students. We work closely with experimental groups so there would be opportunities for students to gain expertise in both computational and experimental research. Undergraduate, Honours, PhD students and visiting fellows are encouraged to get in touch with me to discuss potential projects and funding opportunities. For most projects, no background in computational chemistry is assumed, and training will be provided.

Selected Publications

See google scholar or researchgate for a complete set of publications.
Applications in chemical synthesis
  • Ho, J.; Zwicker, V. E., Yuen, K.; Jolliffe, K. A. J. Org. Chem. (2017), in press.
  • Hock, K. J.; Hommelsheim, R.; Mertens, L.; Ho, J.; Nguyen, T. V.; Koenigs, R. M. Corey Chaykovsky Reactions of Nitro Styrenes Enable cis-Configured Trifluoromethyl Cyclopropanes. J. Org. Chem. (2017), in press.
  • Guimard, N. K.; Ho, J.; Brandt, J.; Lin, C. Y.; Namazian, M.; Mueller, J. O.; Oehlenschlaeger, K. K.; Hilf, S.; Lederer, A.; Schmidt, F. G.; Coote, M. L.; Barner- Kowollik, C. Harnessing Entropy to Direct the Bonding/Debonding of Polymer Systems Based on Reversible Chemistry. Chem. Sci, (2013), 4, 2752-2759.
  • Ho, J.; Zheng, J. J.; Meana-Pañeda, R.; Truhlar, D. G.; Ko, E. J.; Savage, P. G.; Williams, C.M.; Coote, M. L.; Tsanaktsidis, J. Chloroform as a Hydrogen Atom Donor in Barton Reductive Decarboxylation Reactions. J. Org. Chem., (2013), 78, 6677-6687. 
  • Ho, J.; Coote, M. L.; Easton, C. J. Validation of the Distal Effect of Electron-withdrawing Groups on the Stability of Peptide Enolates and its Exploitation in the Controlled Stereochemical Inversion of Amino Acid Derivatives J. Org. Chem. (2011), 76, 5907.
  • Ho, J.; Easton, C. J.; Coote, M. L. The Distal Effect of Electron-withdrawing Groups and Hydrogen Bonding on the Stability of Peptide Enolates. J. Am. Chem. Soc. (2010), 132, 5515-5521
Applications in biochemical systems
  • Ho, J.; Kish, E.; Méndez-Hernández, D.; WongCarter, K.; Pillai, S.; Kodis, G.; Gust, D.; Moore, T. A.; Moore, A. L.; Batista, V. S.; Robert, B. Triplet-triplet Energy Transfer in Artificial Photosynthetic Antennas and Light-Harvesting Proteins. Proc. Nat. Acad. Sci. (2017), 114, E5513-5521.
  • Cheng, J. C., Zidar, J., Ho, J., Wang, Y., Lee, K. K., Zheng, J., Sullivan, M. B., You, X. R., Kriegel, R. Assessment of Several Machine Learning Methods Towards Reliable Prediction of Hormone-Receptor Binding Affinity. Chem. Data Collections (2017), 9-10, 114-124.
  • Guo, Y.; Hendrickson, H. P.; Videla, P. E.; Chen, Y.-N; Ho, J.; Sekharan, S.; Batista, V. S.; Tully, J. C.; Yan, E. C. Y. Probing the Remarkable Thermal Kinetics of Visual Rhodopsin with E181Q and S186A Mutants. J. Chem. Phys. (2017), 146, 215104-1-10.
  • Howe, E. N.; Busschaert, N.; Wu, X.; Berry, S. N.; Ho, J.; Light, M. E.; Czech, D. D.; Klein, H. A.; Kitchen, J. A.; Gale, P. A. pH Regulated Non-electrogenic Anion Transport by Phenylthiosemicarbazones. J. Am. Chem. Soc. (2016), 138, 8301-8308. 
Surface dynamics and heterogeneous catalysis
  • Chase, H. M.; Ho, J.; Upshur, A.; Thomson, R. J.; Batista, V. S.; Geiger, F. M. Unanticipated Stickiness of alpha-Pinene J. Phys. Chem. A (2017), 121, 3239-3246.
  • Ho, J.; Psicuk, B. T.; Chase, H. M.; Upshur, M. A.; Rudshteyn, B.; Thomson, R. J.; Wang, H.; Geiger, F. M.; Batista, V. S. Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of alpha-Pinene on Fused Silica. J. Phys. Chem. C (2016), 120, 12578-12589.
  • Mifflin, A.; Velarde, L.; Ho, J.; Psciuk, B.; Negre. C.; Ebben, C.; Upshur, M. A.; Zhou, L.; Strick, B.; Thomson, R.; Batista, V. S.; Wang, H.; Geiger, F. Accurate Line Shapes from sub cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of alpha-Pinene at Room Temperature J. Phys. Chem. A (2015), 119, 1291-1302
Method development
  • Ho, J.; Ertem, M. Z.; Calculating Free Energy Changes in Continuum Solvation Models J. Phys. Chem. B (2016), 120, 1319-1329.
  • Ho, J. Are thermodynamic Cycles Necessary for Continuum Solvent Calculation of pKas and Reduction Potentials? Phys. Chem. Chem. Phys. (2015), 17, 2859-2868.
  • Ho, J.; Newcomer, M. B.; Ragain, C. M.; Gascon, J. A.; Batista, E. R.; Loria, P. J.; Batista, V. S. The MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in Oxytricha nova G-quadruplex. J. Chem. Theory and Comput. (2014), 10, 5125-5135.
  • Marenich, A. V.; Ho, J.; Coote, M. L.; Cramer, C. J.; Truhlar, D. G. Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials. Phys. Chem. Chem. Phys. (2014), 16 15068-15106.
  • Ho, J.; Coote, M. L. A Universal Approach for Continuum Solvent pKa Calculation: Are We There Yet? Theor. Chem. Acc. (2010), 125, 3-21