The main goal of our lab is to understand and manipulate functional conformational changes of complex biological systems by developing and applying novel computational tools which bridge the gap between experiments and simulations.

Examples of our interested research areas include protein misfolding and aggregation, functional conformational changes in Transcription, and the development of Kinetic Network Models for long timescale dynamics.


Postdoc and graduate student positions available!


Group News!

  • Jan 2017
    Lu Zhang is awarded the Junior 1000 Talents plan (青年千人計劃) and joining the Fujian Institute of Chinese Academy of Sciences as a professor (the only precipitant applied based on HKUST this year)! Lintai and Qin are joining Shanghai Jiao Tong University (上海交通大學) as Professor and Assistant Professor respectively! Big congratulations on all of them!
  • Sep 2016
    Welcome the new graduate students: Xiaowei, Tong, Yeqing and Sam to join the group! Farewell to Qin, Hanlun and Lingming!
  • May 2016
    We are organizing a workshop at HKUST on biophysical chemistry (see IAS news here):
  • April 2016
    Congs on Lintai, Fatima, and Lu on their work on Poll II backtracking which was just published by Nature Communications (Link to the article)! This work was highlighted by Science Daily.
  • Feb 2016
    Congs on Peter to be promoted to be a Research Assistant Professor! Welcome Lin to join the group via the Hong Kong Scholar program (香江學者).
  • Jan 2016
    Congs on Xuhui for winning a 6.8M Collaborative Research Fund from Hong Kong Research Grant Council on studies of RNA Polymerase II transcription!
  • Jan 2016
    We are organizing a workshop at HKUST on transcriptional mechanism:
  • Sep 2015
    Welcome the new graduate students: Jordy and Xu, and the new postdoc Jinping to join the group! Farewell to Luming, Shuo, and Yitao!
  • March 2015
    Welcome the new postdoc: Peter to join the group!
  • Dec 2014
    Our work on hIAPP(JACS, 135, 16092, (2013)) was highlighted by ACS Select: Protein Dynamics in Simulation and Experiment, which was designed to showcase significant articles recently published in JACS.
  • Nov 2014
    Congs on Xuhui for receiving an early promotion to Tenured Associate Professor in Chemistry and Biomedical Engineering (effective from Jan 1, 2015)!
  • Oct 2014
    Congs on Qin for winning the 2014 Bioengineering Program Graduate Student Research Award, jointly sponsored by the BIEN Graduate Program of HKUST and the Hong Kong Medical and the Healthcare Device Industries Association!
  • Sep 2014
    Welcome the new graduate students: Lingming, Wei, Ilona, Guo, the new programmer Stephen, and the new postdoc Xiaoyan to join the group!
  • July 2014
    Congs on Lu on our collaborative project with Prof. Dong Wang's lab at UCSD on Asymmetric Recognition of Phosphodiester Linkage by RNA Polymerase II, which has just been accepted by PNAS! See PNAS, 111, E3269, (2014)
  • June 2014
    Congs on Shuo on his paper on developing a new method to qualify the protein-ligand recognition mechanisms which has just been accepted by PLoS Comp. Bio.! See PLoS. Comp. Bio., 10(8):e1003767, (2014)
  • June 2014
    Shuo's work on virtual screening of protein inhibitors, a project led by Prof. Nancy Ip's group, has just been published on PNAS, 111, 9959, (2014)! Congs! See Press release here
  • June 2014
    Congs on Lu on her paper on photosynthesis which is just published on Nature Communications! Nature Communications, 5:4170, (2014). See Media report here
  • May 2014
    Congs on Luming for winning the best poster award in the International Symposium on Frontiers of Theoretical and Computational Chemistry that was hold in Shenzhen!
  • May 2014
    Congs on Ilona to be the finalist in the 2014 Mr Armin and Mrs Lillian Kitchell Undergraduate Research Award!
  • April 2014
    Xuhui is co-organizing a workshop on Functional Conformational Changes in Biological Systems that will be hold between April 26 and April 28 at HKUST! Half experimentalists and half theoreticians will speak in this conference.
  • April 2014
    Congs on Daniel on his paper on modeling RNA polymerase II translocation which is just published in PNAS, 111, 7665, (2014)!
  • April 2014
    Congs on Qin for winning the best Physical Chemistry poster award in the 21th Symposium on Chemistry Postgraduate Research in Hong Kong that was hold in HKU at April 12!
  • March 2014
    Xuhui receives the American Chemical Society OpenEye Outstanding Junior Faculty Award at the ACS National Meeting in Dallas. Congs!
  • Dec 2013
    We have made a few video clips for CHEM1004 to demonstrate examples of Chemistry in the daily life at our campus: (1). Thermal paper (Acid-Base Chemistry) English, Cantonese; (2) Hair Coloring (Redox Chemistry) English, Cantonese; (3) Shrunken T-shirt (Intermolecular Forces) English, Cantonese
  • Dec 2013
    Congs on Xuhui for winning this year's School Research Award!
  • More News


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