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.

Positions available!

Group News!

  • July 2020
    Congratulations on Ilona for winning the 2020 Chan Tak Kei & Wong Kwai Ying Bioengineering Student Research Award!
  • April 2020
    Together with our collaborators, we have elucidated inhibition mechanisms of Remdesivir (a promising COVID-19 drug) on SARS-CoV-2 viral replication! Manuscript available at bioAxiv.
  • April 2020
    Our group joins the fight against COVID-19 by running projects at Folding@home distributed computing platform to search for COVID-19 treatment via repurposing existing NTP analog drugs that target viral replication!
  • Jan 2020
    Congs on Xuhui for winning a Collaborative Research Fund from Hong Kong Research Grant Council to establish an X-GPU computer cluster (7.4 million HK dollars) for molecular dynamics and genomics research!
  • Nov 2019
    Congs on Jordy, Lizhe & others for their work on developing a deep learning framework to predict protein-RNA interactions published on Nature Communications (Link to the article)! This is in collaboration with Prof. Xin Gao's group KAUST, and our lab's first paper on deep learning. This work is recommended by Faculty of 1000.
  • Aug 2019
    Welcome the new graduate students: Marco (Hong Kong Ph.D Fellowship), Jacquline (Hong Kong Ph.D Fellowship), Jimmy, Mingyi, Congmin and Wenqi! Farewell to Wei and Jinping. Jinping took an Associate Professor Position at Sun Yat-Sen University, Congratulations!
  • Aug 2019
    We are co-organizing the Theoretical and Computational Biology Workshop at the South Bay Interdisciplinary Science Center in the Greater Bay Area!
  • July 2019
    Congratulations on Ilona for winning the Carl Storm International Diversity Fellowship from GRC!
  • July 2019
    We are co-organizing the National Natural Science Foundation of China (NSFC)-BHKAEC Joint Symposium on Chemistry for New Frontiers (國家自然科學基金委與京港學術交流中心化學前沿聯合會議), Hong Kong, July 2019
  • July 2019
    Congs on Xuhui for being promoted to be Full Professor from July 1, 2019!
  • Feb 2019
    Congs on Carmen & others for their work on elucidating how RNA polymerase cleaves mis-matched nucleotides to maintain high transcription accuracy published in Nature Catalysis! This work has been highlighted by Natue,, Technology Networks, and EurekAlert.
  • Jan 2019
    Congs on Jinping & others for their work on elucidating key differences between prokaryotic and eukaryotic Argonaute enzyme on cleaving DNAs published in PNAS (Link to the article)! See a highlighted of this work by Science Daily.
  • Jan 2019
    Lizhe joined the Chinese University of Hong Kong, Shenzhen as an Tenure-tracked Assistant Professor, and Liangxu is joining Jiangsu University of Technology as a Professor! Big congratulations on both of them!
  • Dec 2018
    We organized the "International Workshop on GPU Accelerated Molecular Dynamics Simulations" at Dec 12-14 at HKUST!
  • Sep 2018
    Welcome the new graduate students: Michael, Elvira, Yuqing, and Stephen (former programer of the group)!
  • June 2018
    Congs on Lizhe for winning outstanding Young Researcher Award in the 2018 workshop of "From Computational Biophysics to Systems Biology (CBSB2018)!
    Congs on Siqin for winning the Best Poster Award in the 2nd Worldwide Chinese Computational Biology and Molecular Simulation Conference”!
  • May 2018
    Congs on Xiangze for winning the 2017/2018 HKUST School of Science Postgraduate Excellence Research Award!
  • April 2018
    We are organizing the 4th Biophysics PG Symposium in Hong Kong at April 7 at HKUST, and Congs on Wei for winning the best poster award in this symposium:
  • March 2018
    We are organizing the 2nd IAS focused program at HKUST on transcriptional mechanisms:
  • Dec 2017
    Congs on Xuhui on being elected to be a founding member of the Young Academy of Sciences of Hong Kong (ASHK)!
  • Oct 2017
    Welcome the new postdocs: Liangxu, Junhui, & Cong to join the group!
  • Sep 2017
    Welcome the new graduate student: Kirill! Farewell to Guo and Xu! Congs on Kirill and Ilona on winning the support from the prestigious Hong Kong Ph.D Fellowship!
  • July 2017
    Congs on Xuhui on receiving an endowment to be appointed as the Padma Harilela Associate Professor of Science!
  • June 2017
    Congs on Xiaoyan on winning the Excellent Poster Award in "The 13th National Conference of Quantum Chemistry"(第13届全国量子化学大会)!
  • May 2017
    Congs on Liguo & Siqin for their work on cooperativity of hydrophobicity in collaboration with Shuhuai's group published in Nature Communications (Link to the article)! This work was highlighted Science Daily.
  • March 2017
    Congs on Lin Wang on winning the Best Oral Presentation Award in 2017 Hong Kong Scholars Annual Symposium!
  • 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!
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