Yu, Haibo Dr

Faculty Member

  • Centre for Medical and Molecular Bioscience
  • Faculty of Science, Medicine and Health
  • School of Chemistry

Overview


Haibo completed his undergraduate study at the University of Science and Technology of China under the supervision of Professor Yunyu Shi and his Ph.D. at the ETH Zürich under the supervision of Professor Wilfred F. van Gunsteren. He then conducted postdoctoral training at the University of Wisconsin-Madison with Professor Qiang Cui and the University of Chicago with Professor Benoît Roux in the United States. He joined the School of Chemistry at the University of Wollongong in July 2010. Currently, he is also an Honorary Research Fellow at IHMRI.

Top Publications


Research Overview


  • The research program in the Yu Research Group covers a broad range of topics in the area of theoretical/computational chemistry and biophysics. The common goal underlying these research directions is to develop effective theoretical and computational models for complex molecular processes in order to gain new physical insights into the mechanism at a quantitative level.

Available as Research Supervisor

Selected Publications


Available as Research Supervisor

Potential Supervision Topics


    • Develop computational and theoretical models to study biomolecular and nanoscale systems
    • Computer-aided drug design
    • Computational enzymology (combined QM/MM simulations)
    • Computer-aided materials design

Advisees


  • Graduate Advising Relationship

    Degree Research Title Advisee
    Doctor of Philosophy Modelling of Nanostructures using Continuum Mechanics and Molecular Dynamics Simulations Dyer, Tom
    Doctor of Philosophy Medicinal Organometallic Chemistry Gee, Yi Sing
    Doctor of Philosophy Computational Studies on the transfer of O-GlcNAc by O-GlcNAc Transferase (OGLT) Vipperla, Bhavani Prasad
    Doctor of Philosophy Understanding the Catalytic Mechanisms of Glycoside Hydrolases Xiao, Kela
    Master of Philosophy Photochemistry of fundamental nitrogen containing aromatic heterocycles Bezzina, James
    Doctor of Philosophy The Rational Design of Selective Inhibitors Targeting Sialyltransferase Montgomery, Andrew
    Doctor of Philosophy Distonic Radical Reactions of Nitrogen Containing Heterocycles with Simple hydrocarbons Bright, Cameron
    Doctor of Philosophy Computational Vibrational Spectroscopic Studies of Bioscience systems Inakollu, Venkatasaisandeep
    Doctor of Philosophy Drug Design and Development Targetting Viruses Metwaly, Mohamed
    Doctor of Philosophy Quantum modelling of lubricant at interface in metal forming at high temperatures Ta, Thi Thuy Huong
    Doctor of Philosophy Medicinal Chemistry Studies into 6-Substituted Amiloride Analogues as Inhibitors of the Human and Murine Urokinase Plasminogen Activators Elsalamouny, Nehad
    Doctor of Philosophy Development of Glycosyltransferase Inhibitors as a Novel Antimetastatic Strategy for Cancer Treatment Dobie, Chris
    Doctor of Philosophy Molecular Dynamics Simulation of Novel Ionic Liquids for Potential Applications for Hydrogen Storage Gao, Peng
    Doctor of Philosophy Structure-based drug discovery against bacterial DnaG Primase. Armat, Marzieh
    Doctor of Philosophy Understanding the Bioluminescence Mechanism of Marine Luciferases Griffiths, Thomas

Keywords


  • Biomolecular simulations, free energy calculations, combined QM/MM simulations, computational biophysics, computer-aided drug design, computer-aided materials design

Full Name


  • Haibo Yu

Mailing Address


  • School of Chemistry

    University of Wollongong

    Wollongong

    NSW

    2500

    Australia

Web Of Science Researcher Id


  • B-9750-2008

Top Publications


Research Overview


  • The research program in the Yu Research Group covers a broad range of topics in the area of theoretical/computational chemistry and biophysics. The common goal underlying these research directions is to develop effective theoretical and computational models for complex molecular processes in order to gain new physical insights into the mechanism at a quantitative level.

Selected Publications


Potential Supervision Topics


    • Develop computational and theoretical models to study biomolecular and nanoscale systems
    • Computer-aided drug design
    • Computational enzymology (combined QM/MM simulations)
    • Computer-aided materials design

Advisees


  • Graduate Advising Relationship

    Degree Research Title Advisee
    Doctor of Philosophy Modelling of Nanostructures using Continuum Mechanics and Molecular Dynamics Simulations Dyer, Tom
    Doctor of Philosophy Medicinal Organometallic Chemistry Gee, Yi Sing
    Doctor of Philosophy Computational Studies on the transfer of O-GlcNAc by O-GlcNAc Transferase (OGLT) Vipperla, Bhavani Prasad
    Doctor of Philosophy Understanding the Catalytic Mechanisms of Glycoside Hydrolases Xiao, Kela
    Master of Philosophy Photochemistry of fundamental nitrogen containing aromatic heterocycles Bezzina, James
    Doctor of Philosophy The Rational Design of Selective Inhibitors Targeting Sialyltransferase Montgomery, Andrew
    Doctor of Philosophy Distonic Radical Reactions of Nitrogen Containing Heterocycles with Simple hydrocarbons Bright, Cameron
    Doctor of Philosophy Computational Vibrational Spectroscopic Studies of Bioscience systems Inakollu, Venkatasaisandeep
    Doctor of Philosophy Drug Design and Development Targetting Viruses Metwaly, Mohamed
    Doctor of Philosophy Quantum modelling of lubricant at interface in metal forming at high temperatures Ta, Thi Thuy Huong
    Doctor of Philosophy Medicinal Chemistry Studies into 6-Substituted Amiloride Analogues as Inhibitors of the Human and Murine Urokinase Plasminogen Activators Elsalamouny, Nehad
    Doctor of Philosophy Development of Glycosyltransferase Inhibitors as a Novel Antimetastatic Strategy for Cancer Treatment Dobie, Chris
    Doctor of Philosophy Molecular Dynamics Simulation of Novel Ionic Liquids for Potential Applications for Hydrogen Storage Gao, Peng
    Doctor of Philosophy Structure-based drug discovery against bacterial DnaG Primase. Armat, Marzieh
    Doctor of Philosophy Understanding the Bioluminescence Mechanism of Marine Luciferases Griffiths, Thomas

Keywords


  • Biomolecular simulations, free energy calculations, combined QM/MM simulations, computational biophysics, computer-aided drug design, computer-aided materials design

Full Name


  • Haibo Yu

Mailing Address


  • School of Chemistry

    University of Wollongong

    Wollongong

    NSW

    2500

    Australia

Web Of Science Researcher Id


  • B-9750-2008