• 2022/11/01 Mr. Jiang Du joined the lab as a research assistant. Welcome!

  • 2022/10/12 Xiaoli got the National scholarship and Tengyu was awarded the SuWu scholarship. Congratulations!

  • 2022/10/08 Ms. Qianqing Xu start her rotation in our group.

  • 2022/10/01 Finally, the lab moved from the Yunxi campus into the Yungu campus. Hooray!

  • 2022/09/01 Dr. Zilin Song officially join the lab as a postdoctoral fellow. In the meantime, Ms. Yueying Zhang start her rotation. Welcome on board!

  • 2022/08/28-29 Our group enjoyed a pleasant getaway in Putigu at Yuhang.

Group Trip at Putigu, 2022
Group Trip at Putigu, 2022
  • 2022/08/15 Congratulations Dr. Chengwei Zhang! Chengwei successfully defend his PhD thesis today and he is the first PhD graduated from our lab. He carried out large scale simulations of nuclesomes and revealed how histone tails impact the interaction between two nuclesomes. All the best Chengwei!

  • 2022/03/24 Jing and Xiaoli attended virtually the ACS Spring 2022. Jing presented a CADD talk in a special session on ``ACS Award for Computers in Chemical & Pharmaceutical Research in honor of Alexander MacKerell’’, while Xiaoli gave an oral talk on APP processing by γ-secretase.

  • 2021/10/20 A couple of good news: Qiaozhu and Ms. Runtong Qian started their PhD studies in our lab; Chengwei was awarded the SuWu scholarship; You, Yi, Wenyi and Jinfeng attended at the 16th National Conference on Computer Chemistry in Changchun, and Yi received the best poster award; Our proposal on transporters has been funded by NSFC general program.

  • 2021/07/26 Ms. Ruihan Dong from Tianjin University visited us for 3 weeks as a summer intern.

  • 2021/06/21 Congratulations to Ye and Tengyu. Both of them will deliver an oral presentation in ACS Fall 2021.

  • 2021/04/16-17 The group went for a spring excursion at Mogan Mountain.

Group Trip at Mogan Mountain, 2021
Group Trip at Mogan Mountain, 2021
  • 2020/11/06-11/07 Our group, together with Dr. Shi Liu, Dr. Linfeng Zhang and Dr. Han Wang, hosted the first Deep Potential Molecular Dynamics (DPMD) developer workshop. We had an exciting lineup of speakers including Prof. Weinan E and Prof. Roberto Car. All the talks are available online at https://www.koushare.com/video/videodetail/8331.

  • 2020/11/02 Dr. Lingling Shen joined our lab. Welcome on board!

  • 2020/10/19 Ms. Kaiyue Zhang started her rotation in the lab.

  • 2020/09/21 Mr. Kairan Zhang and Ms. Ruoyu Zhou started their rotation in the lab. Welcome!

  • 2020/06/22 Mr. Yujia Liu and Mr. Xiaoyu Chen joined us as summer interns. They will learn how to run molecular dynamics simulations during 4 weeks’s stay.

  • 2020/06/09 Dr. Jing Xue joined us as a postdoctoral fellow. He will work on ligand-protein binding free energy calculations, both methodology development and applications.

  • 2019/11/01 A few good news for lab members: Ye and Chengwei got honorary for their PhD studies, and Dr. You Xu’s proposal was funded by the Natural Science Foundation of Zhejiang Province. Congratulations!

  • 2019/10/22 Dr. Mingjun Yang from XtalPi visited us. He gave a talk for our group, followed by intense discussions on force fields, enhanced sampling, free energy, and QM/MM calculations.

  • 2019/10/18-10/20 The lab visited the Huangshan Mountains and Hongcun village during the weekend. It has been a hard climbing (about 9 hours walking) for most of us, but the mountains are really gorgeous and rewarding.

Group Trip at Hongcun Village, 2019
Group Trip at Hongcun Village, 2019
  • 2019/10/08 Dr. Xiang Yu and Ms. Wenyi Zhang joined the lab. Xiang is a postdoctoral fellow, and Wenyi will officially start her postdoc work after her PhD defense.

  • 2019/09/20 Dr. Ye Mei, professor at ECNU and a good friend, visited Westlake. He spent an intense day with us, and told us his recent progress on “Computation of Free Energy at ab initio QM/MM Level Made Orders of Magnitude Faster via the Reference-Potential Approach”.

  • 2019/09/06 Prof. Sarah Rauscher from University of Toronto visited us. She gave a seminar entitled “Molecular Simulations of Intrinsically Disordered Proteins”, and enjoyed hotpots a lot in China.

  • 2019/08/26 Mr. Qi Fu and Mr. Zhou Li start their rotation in our lab.

  • 2019/08/23 Prof. Yandong Huang from Jimei University visited us and provided an excellent talk on constant pH MD simulations.

  • 2019/07/30 Mr. Zaiyu Xiao, Ms. Jing Xiao, and Mr. Jinyi Zhu start their rotation.

  • 2019/07/25 Linfeng Zhang and Dr. Han Wang visited Westlake and brought two insightful talks and one hands-on tutorial on and beyond deep potential. Their visit are hosted jointly by Dr. Shi Liu’s group and our group.

  • 2019/07/12 Prof. Lin Shen visited us from Beijing Normal University. He gave a presentation entitled “Development of Multiscale QM/MM Method combined with Resolution-Adapted and Neural Network Models”.

  • 2019/07/09 Mr. Minghao Li, somophore from Jilin University, joined our lab as a summer intern. He will spend six weeks at Westlake, studying hydrophobic effects in enzymes.

  • 2019/07/04 Tengyu, Xiaoli, Jinfeng, and Ms. Chen Zhou start their rotation study in the lab.

  • 2019/07/01 Dr. Yingnan Hou and Mr. Jinfeng Chen joined the group. Welcome on board!

  • 2019/06/13 Prof. Jakob Ulmschneider visited us from Shanghai Jiao Tong University, and shared with us his research on antimicrobial peptides and experience with force fields in his presentation “How membrane active peptides partition into bilayers and spontaneously assemble into functional membrane proteins”.

  • 2019/05/21 Prof. Shuguang Yuan from CAS Shenzhen Institutes of Advanced Technology, visited our lab and brought a wonderful talk entitled “From Computational Biology to Modern Drug Discovery”.

  • 2019/05/14 Prof. Jun Fan from City University of Hong Kong visited us, presenting her works in “Cell Membranes Interacting with Proteins and Nanosheets”.

  • 2019/05/09 Ms. Tengyu Xie and Ms. Xiaoli Lu, both already admitted into our PhD program, started their pre-doc visiting in our lab. Welcome!

  • 2019/04/15 Dr. Kuang Yu visited us from Tsinghua-Berkeley Shenzhen Institute, and tell us recent advances in density functional embedding theory in his talk “Introduction to Quantum Embedding Theory and its Applications to Surface Chemistry”.

  • 2019/03/26 Prof. Hao Wu from School of Mathematics in Tongji University visited our group. He demonstrated how to leverage deep learning to address the sampling problem in his talk “Deep Boltzmann Generator”.

  • 2019/03/01 Dr. Zongyang Qiu joined the lab as a postdoctorall fellow, and Ms. Qiaozhu Tan as a research assistant. Welcome on board!

  • 2019/02/13 Dr. Xiaowu Chen visited us from Stanford University, bringing an excellent talk “Structure-based Approach Toword New Anti-Influenza,HIV and Hepatitis Drugs”.

  • 2018/12/8-9 Dr. Huang attended the workshop on the Statistical Mechanics of Complex Systems at USTC. Although originally planning to present a poster only, Jing ended up delivering an oral presentation about the MPID polarizable force fields.

  • 2018/10/25-28 Prof. Alex MacKerell from University of Maryland Baltimore visited us, and presented a talk entitled “Can CADD Drive GPCR Drug Design? Rapid Estimation of Relative Binding Affinities Based on Pre-computed Ensembles” for the Westlake Master’s forum.

  • 2018/09/04 Our proposal on MPID has won the Zhejiang Natural Science Fund for Distinguished Young Scholars.

  • 2018/08/22 Chengwei Zhang and Ye Ding joined our group as PhD students. Welcome!

  • 2018/08/17 Our proposal on IDPs has been funded by NSFC youth program.

  • 2018/07/30 Chengwei Zhang, Fengzhe Xu, Menglei Shuai, Canhui Li, and Zhaoxu Li started their 2rd round of rotation in our lab. Welcome!

  • 2018/07/04 Ye Ding, Yuanyuan Ji, and Hongjuan Wang started their 1st round of rotation in our lab.

  • 2018/06/20 Prof. Yun Luo from Western University of Health Science, CA, US visited us and presented a talk entitled “Allosteric regulation of type 1 serine/theronine kinase receptors”.

  • 2018/06/12 Dr. Yi Shi joined the lab as a postdoctoral fellow.

  • 2018/06/10 Dr. Huang and Dr. You Xu attended the 2nd Worldwide Chinese Computational Biology and Molecular Simulation Conference in Sun Yat-sen University in Guangzhou, China. Dr. Huang presented an invited talk entitled “Capturing the Cooperativity of Backbone Hydrogen Bonding with Polarizable Force Fields”. Dr. You Xu presented a poster, which was awarded as the Best Poster at the conference.





  • 2017/11/01 The Huang lab is established in the Westlake Institute for Advanced Study in Hangzhou, Zhejiang, China