何晓 正高、紫江优秀青年、“国家优秀青年基金” 、“唐敖庆理论化学青年奖”获得者、发规部副部长（挂职）
化学与分子工程学院??????


导航
个人资料
研究方向
开授课程
科研项目
学术成果
荣誉及奖励







个人资料
部门： 化学与分子工程学院
毕业院校： 美国佛罗里达大学
学位： 博士
学历： 博士
邮编：
联系电话： +86-
传真： +86-
电子邮箱： xiaohe@phy.ecnu.edu.cn
办公地址： 上海市中山北路3663号华东师范大学理科大楼A座1008室
通讯地址： 上海市中山北路3663号华东师范大学理科大楼A座1008室，中国，200062

教育经历

2006.08-2010.05美国佛罗里达大学化学系,物理化学方向,主攻大分子的计算机模拟,获博士学位，
导师：Professor Kenneth M. Merz (Editor-in-chief of the Journal of Chemical Information and Modeling (JCIM,IF=4.304) since 2014. Now: Director of iCER of Michigan State University )
2003.09-2006.06南京大学化学系,理论与计算化学方向,获硕士学位，导师： 张增辉教授
1999.09-2003.06南京大学理科强化班,物理方向,获学士学位
1996.09-1999.06江苏省苏州中学，高中
1993.09-1996.06江苏省苏州中学，初中

工作经历
2015.12-至今研究员（破格），博导（2017.06-），化学与分子工程学院，华东师范大学
2013.09-至今 兼职教授，上海纽约大学计算化学研究中心
2011.07-2015.12副教授，精密光谱科学与技术国家重点实验室，华东师范大学
2014.07-2014.10;2015.08-2015.10访问****，美国明尼苏达大学化学系，合作教授：Professor Donald Truhlar（美国科学院院士）
2011.10-2012.09博士后研究员，美国伊利诺伊大学香槟分校(UIUC)化学系，导师：Professor So Hirata (国际量子分子科学院院士）
2011.03-2011.07专职研究员，华东师范大学物理系

个人简介
2003年与2006年分别于南京大学获得本科和硕士学位，2010年5月毕业于美国佛罗里达大学化学系，获得理学博士学位。2011年至2012年在美国伊利诺伊大学香槟分校化学系担任博士后研究员。在硕士研究生阶段师从张增辉教授，从事理论与计算化学的研究，发展了全量子计算蛋白质总能量的分块方法，在博士研究生阶段师从Kenneth Merz教授，主要研究方向是大分子体系的Divide-and-conquer的从头算量子化学方法的发展，以及基于量子力学方法的蛋白质NMR化学位移计算和量子化学软件的开发。在博士后阶段师从So Hirata教授，主要课题是将分块的量子化学方法应用于固态，聚合物和材料，以及发展有限温度下的电子结构理论，一共编写过三个量子化学计算软件：QUICK，AF-NMR和EDISON2.0。2011年8月进入华东师范大学，获得副教授职称，2015年12月破格提升为研究员。在化学与分子工程学院从事理论与计算化学和生物学的研究，主要研究方向为复杂大分子体系的线性标度量子化学方法，生物大分子NMR参数的精确量子化学计算方法，密度泛函方法和深度机器学习方法的发展。2014，2015年在美国明尼苏达大学任访问****，与美国科学院院士Donald Truhlar教授合作发展新的密度泛函方法。目前已在PNAS（IF=9.7，3篇），Acc. Chem. Res.（IF=22.3，2篇），JACS（IF=13.9，3篇），Angew. Chem. Int. Ed. (IF=12.3，2篇)，Chem. Sci.（IF=9.2，2篇），J. Phys. Chem. Lett.（IF=9.4，1篇），NPJ Quantum Materials（1篇），Chem. Comm.（IF=6.2，1篇），JCTC（IF=5.5，10篇），Phys. Rev. Mater.(1篇），JPCC（IF=4.5，1篇），PCCP（IF=4.5，7篇），Cryst. Growth Des. (IF=4.0，1篇），JCIM（IF=3.7，4篇），JPCB（IF=3.3，4篇），JCP（IF=3.0，9篇），JPCA（IF=2.7，8篇），J. Comput. Chem.（IF=3.2，1篇），Proteins（IF=3.4，2篇），RSC Advances（IF=3.3，3篇），PLoS ONE（IF=3.2，2篇）等国际著名杂志上发表SCI论文93篇，其中第一作者和通讯作者身份署名文章65篇（第一作者12篇，通讯作者53篇），参编国际专著4部，2篇文章入选全球ESI 1%高被引论文。文章总的被引用数超过2900次，h-index达到29。被引用数超过200次的文章共1篇，被引用数超过100次（且小于200次）的文章共5篇，被引用数超过50次（且小于100次）的文章共13篇，个人作为第一作者的文章被引用次数最高的超过110次。2019年获得“国家优秀青年基金”资助与中国化学会“唐敖庆理论化学青年奖”，并入选上海市青年拔尖人才，上海市普陀区青年英才和华东师范大学紫江优秀青年****等人才计划支持。现任中国化学会计算(机)化学专业委员会委员，北京理化分析测试技术学会光谱分会红外光谱专业委员会委员。

社会兼职
中国化学会“中国青年化学家元素周期表”为氪代言：http://www.chemsoc.org.cn/IYPT2019/a3089.html

中国化学会计算(机)化学专业委员会委员 (link: https://mp.weixin.qq.com/s?__biz=MjM5NDU5MTgxNA==&mid=&idx=2&sn=e54fada61b90f63c566551&chksm=844420feb333a9e8e**af5ca4d18503eca948b21f1e9f3e24da7e09696fdd**b65&mpshare=1&scene=1&srcid=1105t1gh4vWEpWIHVbSSEkOv#rd)

北京理化分析测试技术学会光谱分会红外光谱专业委员会委员


Journal of the American Chemical Society,Chemical Science, The Journal of Physical ChemistryLetters,Frontiers in Molecular Biosciences,Crystal Growth & Design, ChemistrySelect, Chinese Journal of Chemistry, Journal of the Chinese Chemical Society, Frontiers in Chemistry, New Journal of Chemistry, Computational and Structural Biotechnology Journal, Communications Chemistry, Photochemistry and Photobiology, Biophysical Journal, ACS Omega, Chemical Communications, Analyst, Scientific Reports, Journal of Computational Chemistry, Journal of Theoretical Biology, Biophysical Chemistry, Chemical Data Collection, Journal of Chemical Physics, Chemistry-A European Journal, International Journal of Molecular Sciences, Proteins, PeerJ, RSC Advances, Molecular Simulation, Journal of Molecular Modeling, Journal of Molecular Graphics and Modelling, Molecular BioSystems, Journal ofChemical Information and Modeling, Journal ofChemical Theory and Computation, Journal ofComputer-Aided Molecular Design, Journal of Physical Chemistry A/B, Physical Chemistry Chemical Physics, Organic Letters, Journal of Theoretical and Computational Chemistry, Chemical Physics Letters等杂志审稿人


研究方向
Current projects: quantum chemistry methodology development and its applications
1. EE-GMFCC method (Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method) (Acounts of Chemical Research Special Issue on Beyond QM/MM: Fragment Quantum Mechanical Methods. http://pubs.acs.org/toc/achre4/47/9)
2. AF-QM/MM method (Automated Fragmentation QM/MM method, 2013 Nobel Prize in Chemistry was awarded to Karplus, Levitt and Warshel for the development of the multiscale simulation (QM/MM))
3. New density functional development (GAM, MN15-L, MN15, revM06-L, revM06, revM11, M11plus, and M06-SX) in DFT (1998 Nobel Prize in Chemistry was awarded to Walter Kohn (along with John Pople) for the development of density functional theory)
4. Ab initio condensed phase simulation
5. Deep Machine Learning:
5.1. NovelAPBScore scoringfunction for rapid and accurate protein-ligand, protein-proteinbinding affinity prediction and protein structure prediction.
5.2. High-throughput virtual screening for lead discovery, lead optimization and drug discovery.
5.3. De novo protein/antibody design.

My talk on Fragment-based Quantum Mechanical (FQM) methods (Youku link: http://v.youku.com/v_show/id_XNzI1MTUwODU2.html)

News and Highlights:
https://www.x-mol.com/news/390395
https://news.ecnu.edu.cn/79/53/c1837a96595/page.htm
https://news.ecnu.edu.cn/c6/a6/c1837a247462/page.htm
https://research.shanghai.nyu.edu/centers-and-institutes/chemistry/news/center-member-receives-prestigious-theoretical-chemistry-award

个人简介

2003年与2006年分别于南京大学获得本科和硕士学位，2010年5月毕业于美国佛罗里达大学化学系，获得理学博士学位。2011年至2012年在美国伊利诺伊大学香槟分校化学系担任博士后研究员。在硕士研究生阶段师从张增辉教授，从事理论与计算化学的研究，发展了全量子计算蛋白质总能量的分块方法，在博士研究生阶段师从Kenneth Merz教授，主要研究方向是大分子体系的Divide-and-conquer的从头算量子化学方法的发展，以及基于量子力学方法的蛋白质NMR化学位移计算和量子化学软件的开发。在博士后阶段师从So Hirata教授，主要课题是将分块的量子化学方法应用于固态，聚合物和材料，以及发展有限温度下的电子结构理论，一共编写过三个量子化学计算软件：QUICK，AF-NMR和EDISON2.0。2011年8月进入华东师范大学，获得副教授职称，2015年12月破格提升为研究员。在化学与分子工程学院从事理论与计算化学和生物学的研究，主要研究方向为复杂大分子体系的线性标度量子化学方法，生物大分子NMR参数的精确量子化学计算方法，密度泛函方法和深度机器学习方法的发展。2014，2015年在美国明尼苏达大学任访问****，与美国科学院院士Donald Truhlar教授合作发展新的密度泛函方法。目前已在PNAS（IF=9.7，3篇），Acc. Chem. Res.（IF=22.3，2篇），JACS（IF=13.9，3篇），Angew. Chem. Int. Ed. (IF=12.3，2篇)，Chem. Sci.（IF=9.2，2篇），J. Phys. Chem. Lett.（IF=9.4，1篇），NPJ Quantum Materials（1篇），Chem. Comm.（IF=6.2，1篇），JCTC（IF=5.5，11篇），Phys. Rev. Mater.(1篇)，JPCC（IF=4.5，1篇），PCCP（IF=4.5，6篇），Cryst. Growth Des. (IF=4.0，1篇），JCIM（IF=3.7，4篇），JPCB（IF=3.3，4篇），JCP（IF=3.0，9篇），JPCA（IF=2.7，8篇），J. Comput. Chem.（IF=3.2，1篇），Proteins（IF=3.4，2篇），RSC Advances（IF=3.3，3篇），PLoS ONE（IF=3.2，2篇）等国际著名杂志上发表SCI论文94篇，其中第一作者和通讯作者身份署名文章66篇（第一作者12篇，通讯作者54篇），参编国际专著4部，2篇文章入选全球ESI 1%高被引论文。文章总的被引用数超过3000次，h-index达到30。被引用数超过300次的文章共1篇，被引用数超过100次（且小于300次）的文章共6篇，被引用数超过50次（且小于100次）的文章共12篇，个人作为第一作者/通讯的文章被引用次数超过100次的有3篇（最高超过120次）。2019年获得“国家优秀青年基金”资助与中国化学会“唐敖庆理论化学青年奖”，并入选上海市青年拔尖人才，上海市普陀区青年英才和华东师范大学紫江优秀青年****等人才计划支持。现任中国化学会计算(机)化学专业委员会委员，北京理化分析测试技术学会光谱分会红外光谱专业委员会委员。

学历及研究经历
2015.12-至今研究员（破格），博导（2017.06-），化学与分子工程学院，华东师范大学
2013.09-至今 兼职教授，上海纽约大学计算化学研究中心
2011.07-2015.12副教授，精密光谱科学与技术国家重点实验室，华东师范大学
2014.07-2014.10;2015.08-2015.10 访问****，美国明尼苏达大学化学系，合作教授：Professor Donald Truhlar（美国科学院院士）
2011.10-2012.09 博士后研究员，美国伊利诺伊大学香槟分校(UIUC)化学系，导师：Professor So Hirata (国际量子分子科学院院士）
2011.03-2011.07 专职研究员，华东师范大学物理系
2006.08-2010.05 美国佛罗里达大学化学系, 物理化学方向, 主攻大分子的计算机模拟, 获博士学位，
导师：Professor Kenneth M. Merz (Editor-in-chief of the Journal of Chemical Information and Modeling (JCIM,IF=4.304) since 2014. Now: Director of iCER of Michigan State University )
2003.09-2006.06 南京大学化学系, 理论与计算化学方向, 获硕士学位，导师： 张增辉教授
1999.09-2003.06 南京大学理科强化班, 物理方向, 获学士学位
1996.09-1999.06 江苏省苏州中学，高中
1993.09-1996.06 江苏省苏州中学，初中

已获奖项
2019 华东师范大学紫江优秀青年****
2019中国化学会唐敖庆理论化学青年奖
2019国家自然科学基金委优秀青年基金
2016 上海市普陀区青年英才
2016 上海市青年拔尖人才
2009 美国佛罗里达大学Crow-Stasch优秀科学论文奖
2005 南京大学优秀研究生奖学金
2002 全国大学生数学建模比赛江苏省赛区一等奖
2001 全国大学生数学建模比赛全国二等奖
1999-2001 南京大学人民奖学金

教学经历
2012.10-2013.01; 2013.09-2014.01; 2014.10-2015.01; 2015.10-2016.01 华东师范大学研究生课程-分子体系的量子力学方法和应用
2016.09-2016.12; 2017.09-2017.12; 2018.09-2018.12; 2019.09-2019.12; 2020.09-2020.12Foundations of Chemistry I Recitation
2018.2-2018.5; 2019.2-2019.5 Foundations of Chemistry II
2019.09-2019.12; 2020.09-2020.12General Physics I
2021.01-2021.05 Foundations of Physics Honors II
2017.02-2017.07; 2018.02-2018.07; 2019.02-2019.07；2020.02-2020.07; 2021.02-2021.07研究生课程-计算化学
2019.09-2020.01; 2020.09-2021.01; 2021.09-2022.01本科生课程-分子计算机模拟与应用

ECNU Collaborators
Prof. Jinrong Yang (East China Normal University, 2020- )


Group Members
1. Qingyi Gu (Postdoctoral researcher, 2019- )
Projects: ab initio condensed phase simulations
2. Jinfeng Liu (Visiting Professor, 2016- )
Projects: EE-GMFCC method and EE-GMFCC based ab initio molecular dynamcis simulation, Materials design, and excited state calculations
3. Ying Wang (Visting Professor, 2018-)
Projects: DFT functional development, protein design
4. Jinxiao Bao (Graduate student, 2016- )
Projects: Biological applications, drug/antibody design, deep machine learning
5. Chenfei Shen (Graduate student, 2018- )
Projects: Fragmentation QM methods, excited state QM calculations
6. Man Shi (Graduate student, 2018- )
Projects: Fragment QM methods and their applications
7. Yiwei Liu (Graduate student, 2019- )
Projects: Biological applications, DFT functional development
8. Jinhuan Zhang (Graduate student, 2019- )
Projects: Biological applications,fragment QM methods,ab initio condensed phase simulations
9. Zheng Wan (Graduate student, 2020- )
Projects: Deep machine learning, applications
10. Lulu Xiong (Graduate student, 2020- )
Projects: Applications
11. Yuntao Li (Graduate student, 2020- )
Projects: Biological applications
12. Zhiyang Yao (Visiting researcher, 2020- )
Projects: AI
13. Min Li (Visiting professor, 2020- )
Projects: Machine learning, Coarse-grained algorithms and simulation
14. Yizhi Jiang (Undergraduate student, 2020- )
Projects: Applications
15. Jiacheng Gong (Undergraduate student, 2020-）
Projects: Applications
16. Kai Xu (Undergraduate student, 2020- )
Projects: Machine learning

Group of 2020:
Back row: Zilong, Xiao, Chenfei, Zhaoxi, Xianwei, Jinfeng
Front row: Yue, Yulu, Yuntao, Xia, Xuan, Man, Yiwei, Jinhuan, Qingyi
Not in the photo: Xinsheng, Ying, Jinjin, Yongxiu, Sijin, Chao, Jinxiao, Guangfeng, Zheng

Group of 2018:
From Left to right: Xinsheng, Jinfeng, Xiao, Ying, Yaqian, Sijin, Xuan, Jinjin

Group of 2016:
Back Row: Xinsheng, Jinfeng, Yuneng, Xianwei
Front Row: Xiao, Ying, Yaqian, Guangfeng, Zehua

Group of 2013:
Back Row: Xianwei, Tong, Xiao HE, Xinsheng, Jinfeng
Front Row: Ying, Siying, Xiao LIU, Yongxiu

ALUMNI
1.Tong Zhu (Previous: Graduate student(2010-2013, Ph.D. in 2013), Postdoc (2013-2015), Now: Associate Professor at ECNU)
Projects: AF-QM/MM development, Quantum mechanical protein X-ray/NMR structure refinement
2. Xianwei Wang (Graduate student (2009-2014, Ph.D. in 2014). Now Assistant Professor at Zhejiang University of Technology)
Projects: EE-GMFCC method
3. Jinfeng Liu (Graduate student (2011-2016, Ph.D. in 2016, Shanghai Outstanding Graduates). Now Assistant Professor at China Pharmaceutical University)
Projects: EE-GMFCC method
4. Yongxiu Li (Graduate student,2011-2014, Ph.D. in 2014. Now Assistant Professor atSouth-Central University for Nationalities)
Projects: Biological applications
5. Ying Wang (Graduate student, 2013-2018, Ph.D. in 2018, 2017Chancellor's scholarship. Shanghai Outstanding Graduates. Now Associate professor at Hunan Normal University)
Projects: DFT functional development, protein design
6. Xinsheng Jin (Graduate Student, 2014-2019, Ph.D. in 2019, Now: research scientist at Hengrui Medicine, http://www.hrs.com.cn/hren/index.html)
Projects: EE-GMFCC method on DNA/RNA, AF-QM/MM on DNA/RNA
7. Yaqian Wang (Graduate student, 2015-2018, Master's degree. Now Shanghai Baosight Software Co., Ltd. http://en.baosight.com/article/80;; https://www.bloomberg.com/research/stocks/private/snapshot.asp?privcapId=**)
Projects: Protein-potein binding and Protein-DNA binding
8. Siying Lv (Prof. Hu's graduate student, 2013-2014. Now: graduate student in US)
Projects: Chemical reaction mechanism, high-throughput virtual screening for lead discovery, and protein-ligand interaction analysis
9. Xiao Liu (Graduate student, 2013-2015, Now work with Prof. John Zhang)
Projects: LISF scoring function, high-throughput virtual screening for lead discovery and protein-protein/ligand interaction analysis
10. Youzi Zhang (Graduate student, 2014-2015, Now work with Prof. John Zhang)
Projects: ADMET predictor
11. Yuneng Shen (Visiting Professor, 2016, Ph.D. advisor: Prof. Xueming Yang,Academicianof the Chinese Academy of Sciences)
Projects: Condensed phase simulations
12. Zehua Wang (Graduate student, 2016, Now work with Prof. John Zhang)
Projects: EE-GMFCC method on materials
13. Yunpeng Yang (Graduate student, 2016-2017, Now work with Prof. John Zhang)
Projects: EE-GMFCC method on molecular crystals
14. Yuanwang Wu (Visiting graduate student, 2017-2019)
Projects: Solid-state physics
15. Yongxiao Yang (Research assistant, 2018-2019, Now: Industry)
Projects: Deep machine learning
16. Chao Sun (Postdoctoral researcher, 2019-2020 )
Projects:GPCR, AR4 and PR
17. Zhaoxi Sun (Visiting postdoctoral researcher, 2019-2020 )
Projects: Biological applications and deep machine learning
18. Guangfeng Shao (Graduate student, 2016-2021)
Projects: Biological applications
19. Yue Pan (Graduate student, 2016-2021)
Projects: Biological experiment
20. Jinjin Xu (Graduate student, 2017-2020, now: teacher)
Projects: Fragment QM methods
21. Xuan Hao (Graduate student, 2017-2020, now: teacher)
Projects: Fragment QM methods and their applications
22. Sijin Chen (Graduate student, 2017-2022)
Projects: AF-QM/MM method and MD simulation
23. Yulu Miao (Graduate student, 2019-2022)
Projects: Biological applications
24. Xia Liu (Undergraduate student, 2019-2023)
Projects: Biological applications
25. Zilong Li (Undergraduate student, 2019-2023)
Projects: Deep machine learning


COLLABORATORS
Prof. Donghui Zhang (Dalian Institute of Chemical Physics, Chinese Academy of Sciences)
Prof. Xiaocheng Zeng (University of Nebraska-Lincoln)
Prof. Yang Tian (East China Normal University)
Prof. Hui Li (Beijing University of Chemical Technology)
Prof. Donald G. Truhlar (University of Minnesota)
Prof.Clemens Glaubitz (The Goethe University Frankfurt)
Dr. Jiafei Mao(The Goethe University Frankfurt)
Prof. Tao Yang (East China Normal University)
Prof. Jinliang Nan (Zhejiang University)
Prof. Bo Long (Guizhou Minzu University)
Prof. Shunying Liu (East China Normal University)
Prof. Aisheng Wang (East China Normal University)
Prof. Liang Zhang (East China Normal University)
Prof. Kiyoshi Yagi (Riken, Japan）
Prof. Jing Wen (Donghua University)

资助基金
2013.01~2014.12 Startup fund for junior faculty of State Key laboratory of Precision Spectroscopy, PI
2014.01~2016.12 National Natural Science Foundation of China, PI
2013.01~2014.12 The Fundamental Research Funds for the Central Universities of ECNU, PI
2014.01~2016.12 Specialized Research Fund for the Doctoral Program of Higher Education, PI
2015.09~2016.09 Ab initio calculation on biological systems, PI
2017.01~2020.12 National Natural Science Foundation of China, PI
2016.07~2021.06 Ministry of Science and Technology of China, Co-PI
2017.01~2018.12 Shanghai Young Top-notch Talent Program, PI
2017.01~2018.12 Young Talent in Putuo District, PI
2017.03~2019.03 JRI Seed Grants for Research Collaboration from NYU-ECNU Joint Research Institutes at NYU Shanghai, PI
2018.01~2020.12 National Natural Science Foundation of China, PI
2018.07~2021.06 Natural Science Foundation of Shanghai, PI
2019.06~2022.07 US NSF OISE (Office of International Science and Engineering) program, co-PI
2020.01~2022.12 NSFC Excellent Young Scholar, PI
2019.07~2019.12 The Fundamental Research Funds for the Central Universities of ECNU, PI
2019.08~2025.07 Start-up fund from ECNU, PI
2019.10~2020.12 Fund from local District 1/2/3, PI/Co-PI
2020.01~2024.12 Ministry of Science and Technology of China, Co-PI

受邀报告（2011年之后）
36) 2020.12. Invited talk, "Fragment-based Quantum Mechanical Methods:Beyond QM/MM and DFT". Xiamen University, China
35) 2020.12. Invited talk, "Fragment-based Quantum Mechanical Methods:Beyond QM/MM and DFT". 2020 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry, Shenzheng, China
34) 2020.10, Invited talk, "Fragment-based Quantum Mechanical Methods:Beyond QM/MM and DFT". Frontiers in Theoretical and Computational Chemistry. Nanjing, China
33)2019.11,Invited talk, "Quantum fragmentation approach to biomolecules and condensed-phase systems", The 11th National Conference on Chemical Biology of China, Guangzhou, China
32)2019.11,Invited talk, "Quantum fragmentation approach to biomolecules and condensed-phasesystems",The 15th National Conference on Computer Chemistry of China, Shanghai, China
31) 2019.11,Invited talk, "Quantum fragmentation approach to biomolecules and condensed-phasesystems",International Conference on Theoretical and High Performance Computational Chemistry 2019(ICT-HPCC19), Guiyang,China
30) 2019.11, Invited talk, "Quantum fragmentation approach to biomolecules and condensed-phasesystems", Guizhou Minzu University, Guiyang, China
29) 2019.9, Invited talk, "Quantum fragmentation approach to biomolecular systems",Taiyuan University of Technology, Taiyuan, China
28) 2019.9,Invited talk, "Quantum fragmentation approach tocondensed-phase systems", Department of Physics, Goethe University Frankfurt, Germany
27) 2019.9,Invited talk, "Quantum fragmentation approach to biomolecular systems", Department of Biochemistry, Chemistry and Pharmacy, Goethe University Frankfurt, Germany
26) 2019.8, Invited talk, "Quantum fragmentation approach to biomolecular systems", Sun Yat-sen University, Guangzhou, China
25) 2019.5, Invited talk, "Fragment Quantum Mechanical Method for Excited-state Properties of Large Systems", Xiamen University, China
24)2019.1, Contributed talk, "Recent Advances in Fragment-based Quantum Mechanical Methods and Density Functionals",Shandong University, China
23)2019.1, Contributed talk, "Recent Advances in Fragment-based Quantum Mechanical Methods and Density Functionals",Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China
22) 2018.6, Invited talk, "Recent Development of Fragment-based Quantum Chemistry Methods for Complex Systems", Computational Chemical Dynamics: A Symposium in Honor of Donald J. Kouri, Shanghai, China
21) 2018.6, Invited talk, "Recent Development of Fragment-based Quantum Chemistry Methods for Complex Systems", the 2nd World Conference on Computational Biology and Molecular Simulation, Guangzhou, China
20) 2018.5, Contributed talk, "Recent Development of Fragment-based Quantum Mechanical Methods and Density Functionals", the 31th Annual Meeting of Chinese Chemical Society, Hangzhou, China
19) 2018.3, Invited talk, "Recent development of Fragment-based Quantum Chemistry Methods", 1st Young ScholarsConference on Electronic Structure Theories, Xiamen University, China
18)2017.10,Invited talk, "Protein NMR Chemical Shift Calculation Based on the Automated Fragmentation QM/MM Approach",Beijing Normal University, China
17) 2017.10,Invited talk,"Protein NMR Chemical Shift Calculation Based on the Automated Fragmentation QM/MM Approach",DFG-Discussion Meeting "Photoreceptors - From Activation to Interaction", Ringberg Castle, Germany
16) 2017.8,Invited talk,"Recent Advances in Fragmentation Quantum Mechanical Methods and Minnesota Density Functionals", The 15th National Conference of Chemical Dynamics , China
15) 2017.7,Invited talk,"Fragment Quantum Chemical Approach to Geometry Optimization and Vibrational Spectrum Calculation of large systems", National Conference on Ultrafast Vibrational Spectroscopy, China
14) 2017.7, Invited talk,"Recent Advances in Fragmentation Quantum Mechanical Methods and Minnesota Density Functionals", Beijing Normal University, China
13) 2017.6,Contributed talk,"Recent Advances in Fragmentation Quantum Mechanical Methods and Minnesota Density Functionals", Nanjing University, China
12) 2017.6,Contributed talk, "Recent Advances in Fragmentation Quantum Mechanical Methods and Minnesota Density Functionals", The 13th National Conference of Quantum Chemistry, Dalian, China, 2014. (http://www.ncqc2017.com/)
11) 2016.11, Invited talk, “Fragmentation Methods: Bridging the Gap between Quantum Chemistry and Large Systems”, International Workshop on Computationand Statistical Mechanics on complex systems, Shenzhen, China
10) 2016.7, Invited talk, “Fragmentation Methods: Bridging the Gap between Quantum Chemistry and Large Systems”, International Workshop on Frontiers in Molecular Biophysics, Shanghai, China
9)2016.7, Invited talk, “Fragment Quantum Mechanical Calculation of large systems and Its Applications”, The 30th Annual Meeting of Chinese Chemical Society,Dalian, China
8)2016.5, Keynote Lecture, "Fragment Quantum Mechanical Calculation of large systems and Its Applications", International workshop on "Biomolecular Simulations across Scales", Shanghai, China
7)2014.12, Invited talk, "Recent Development of Fragmentation Methods and Minnesota Density Functionals", International Workshop on Computational Science and Engineering (IWCSE 2014), Hong Kong.
6)2014.8, Invited talk, "Fragmentation Methods: Bridging the Gap between Quantum Chemistry and Large Systems", Pacific Northwest National Laboratory, Richland, WA, USA.
5)2014.6, Invited talk, "Protein NMR Chemical Shift Calculation Based on the Automated Fragmentation QM/MM Approach", 2014 International Symposium on Laser and Computational Biophysics, Shanghai.
4)2014.6, Contributed talk, "Fragmentation Quantum Mechanical Methods and Their Applications", The 12th National Conference of Quantum Chemistry, Taiyuan, China, 2014. (http://ncqc2014.sxnu.edu.cn/Default.aspx)
3)2014.5, Invited talk, "Fragmentation Methods: Bridging the Gap between Quantum Chemistry and Large Systems","Frontiers in Computational Chemistry" workshop, the NYU-ECNU Center for Computational Chemistry at NYU Shanghai. (Youku link: http://v.youku.com/v_show/id_XNzI1MTUwODU2.html)
2) 2013.12, Contributed talk, "Protein NMR Chemical Shift Calculation Based on the Automated Fragmentation QM/MM Approach", Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC'13), Thailand.
1) 2013.5, Invited talk, "Fragment-based Quantum Mechanical Method and Its Applications in Biological Systems", Workshop on Molecular Dynamics Simulation and Molecular Force Field, ECNU, Shanghai, China.


开授课程
2012.10-2013.01; 2013.09-2014.01; 2014.10-2015.01; 2015.10-2016.01 华东师范大学研究生课程-分子体系的量子力学方法和应用
2016.09-2016.12; 2017.09-2017.12; 2018.09-2018.12; 2019.09-2019.12; 2020.09-2020.12Foundations of Chemistry I Recitation
2018.2-2018.5; 2019.2-2019.5 Foundations of Chemistry II
2019.09-2019.12; 2020.09-2020.12General Physics I
2021.01-2021.05 Foundations of Physics Honors II
2017.02-2017.07; 2018.02-2018.07; 2019.02-2019.07；2020.02-2020.07; 2021.02-2021.07研究生课程-计算化学
2019.09-2020.01; 2020.09-2021.01; 2021.09-2022.01本科生课程-分子计算机模拟与应用



科研项目
2013.01~2014.12 Startup fund for junior faculty of State Key laboratory of Precision Spectroscopy, PI
2014.01~2016.12 National Natural Science Foundation of China, PI
2013.01~2014.12 The Fundamental Research Funds for the Central Universities of ECNU, PI
2014.01~2016.12 Specialized Research Fund for the Doctoral Program of Higher Education, PI
2015.09~2016.09 Ab initio calculation on biological systems, PI
2017.01~2020.12 National Natural Science Foundation of China, PI
2016.07~2021.06 Ministry of Science and Technology of China, Co-PI
2017.01~2018.12 Shanghai Young Top-notch Talent Program, PI
2017.01~2018.12 Young Talent in Putuo District, PI
2017.03~2019.03 JRI Seed Grants for Research Collaboration from NYU-ECNU Joint Research Institutes at NYU Shanghai, PI
2018.01~2020.12 National Natural Science Foundation of China, PI
2018.07~2021.06 Natural Science Foundation of Shanghai, PI
2019.06~2022.07 US NSF OISE (Office of International Science and Engineering) program, co-PI
2020.01~2022.12 NSFC Excellent Young Scholar, PI
2019.07~2019.12 The Fundamental Research Funds for the Central Universities of ECNU, PI
2019.08~2025.07 Start-up fund from ECNU, PI
2019.10~2020.12 Fund from local District 1/2, PI/Co-PI
2020.01~2024.12 Ministry of Science and Technology of China, Co-PI
2020.06-2023.12 Fund from Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, sponsered by the Fundamental Research Funds for the Central Universities, Tier 1/2
2020.07-2020.12 Fund from School of Chemistry and Molecular Engineering, Tier 1/2




学术成果
PUBLICATIONS(*corresponding author, #co-first author) (Total citations > 3000, h-index: 30)
Google Scholar:http://scholar.google.com.hk/citations?user=L37jIigAAAAJ&hl=en

102) J.F. Mao#, X.S. Jin#, M. Shi, Y. Wang,X. He* and C. Glaubitz*,Retinal Protein (To be submitted, 2020)

101) G.F. Shao, J.X. Bao, X.L. Pan,X. He*, Y.F. Qi* and J.Z.H. Zhang*,Computational Analysis of Residue-Specific Binding Free Energies of Androgen Receptor to Ligands.Frontiers in Molecular Biosciences, Inpress(2021)

100) J.X. Bao,X. He* and J.Z.H. Zhang*,Development of a New Scoring Function for Virtual Screen: APBScore. J. Chem. Inf. Model.60, 6355(2020)

99) X.X. Ma#, Z. Wan#, Y.H. Li, X. He*, J. Caro and A.S. Huang*, Anisotropic Gas Separation in Oriented ZIF-95 Membranes Prepared by Vapor-Assisted In-Plane Epitaxial Growth. Angew. Chem. Int. Ed.59, 20858(2020)(Very Important Paper, VIP)

98)B.H. Zhang, Y.J. Ma, X.S. Jin, Y. Wang, B.B. Suo*, X. He* and Z. Jin* GridMol2.0: Implementation and Application of Linear-scale Quantum Mechanics Methods and Molecular Visualization. Int. J. Quantum Chem.120, e26402(2020)

97) X.S. Jin,W.J. Glover* and X. He????????????*,Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein. J. Chem.Theory Comput., 16, 5174(2020)

96) M. Kingsland, K.A. Lynch, S. Lisenkov*, X. He, and I. Ponomareva, Comparative Study of Minnesota Functionals Performance on Ferroelectric BaTiO3 and PbTiO3.Phys. Rev. Mater., 4, 073802 (2020)

95)J.F. Liu, andX. He*,Fragment-based Quantum Mechanical Approach to Biomolecules, Molecular
Clusters, Molecular Crystals and Liquids. Phys. Chem. Chem. Phys.,22,12341 (2020)

94) L. Huang, Y.Q. Han, J.Y. Liu*, X. He* and J.J. Li*,Ab Initio Prediction of the Phase Transition for Solid Ammonia at High Pressures. Sci. Rep.,10, 7546(2020)

93) Z.L. Wang#, Y.Q. Han#, J.J. Li* and X. He*, Combining the Fragmentation Approach and Neural Network Potential Energy Surfaces of Fragments for Accurate Calculation of Protein Energy. J. Phys. Chem. B,124, 3027(2020)

92) W. Zhang, J.F. Liu, X.S. Jin, X.G. Gu*, X.C. Zeng, X. He* and H. Li*, Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra.Angew. Chem. Int. Ed.59,11550 (2020)

91) J.J. Xu#, J.F. Liu#, J.Y. Liu*, W.X. Hu, X. He* and J.J. Li*, Phase Transition of Ice at High Pressures and Low Temperatures. Molecules,25, 486(2020)

90) Y. Wang, P. Verma, L.J. Zhang, Y.Q. Li,Z.H. Liu, D.G. Truhlar* and X. He*, M06-SX Screened-Exchange Density Functional for Chemistry and Solid-State Physics. Proc. Natl. Acad. Sci. U.S.A.,117, 2294(2020)

89) J.F. Liu and X. He*, QM Implementation in Drug Design: Does It Really Help? Book chapter, Quantum Mechanics in Drug Discovery. in Methods in Molecular Biology,2114, 19-35(2020)

88) L. Huang, Y.Q. Han, X. He* and J.J. Li*, Ab initio-enabled Phase Transition Prediction of Solid Carbon Dioxide at Ultra-high Temperatures. Rsc Adv., 10, 236(2020)

87) Y.W. Wu, H.Y. Mu, X.J. Cao* andX. He??*,Polymer Supported Graphene-TiO2 Doped with Non-metallic Elements with Enhanced Photocatalytic Reaction under VisibleLight.Journal of Materials Science,55, 1577 (2020)?????

86) J.F. Mao*, V. Aladin, X.S. Jin, A.J. Leeder, L.J. Brown, R.C.D. Brown, X. He, B. Corzilius and C. Glaubitz*,Exploring Protein Structures by DNP-Enhanced Methyl Solid-State NMR Spectroscopy. J. Am. Chem. Soc., 141, 19888 (2019)

85)W.Z. Cao, D.J. Mei*, Y. Yang, Y.W. Wu, L.Y. Zhang, Y.D. Wu, X. He, Z.S. Lin,* and F.Q. Huang*, From CuFeS2 to Ba6Cu2FeGe4S16: Rational Band Gap Engineering Achieves Large Second-Harmonic-Generation Together with High Laser Damage Threshold. Chem. Comm., 55, 14510 (2019)

84) X.S. Jin and X. He*, Calculation of Biomolecular Nuclear Magnetic Resonance Chemical Shift Based on the Fragmentation Quantum Chemical Method. Journal of Technology, 19, 2096 (2019)

83) H.Y. Luo, J.Y. Liu*, X. He* and J.J. Li*,Low-Temperature Polymorphic Transformation of β-Lactam Antibiotics. Crystals,9, 460 (2019)

82) P. Verma, B.G. Janesko*, Y. Wang, X. He??,G. Scalmani, M.J. Frisch ??and D.G. Truhlar*,M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications.J. Chem.Theory Comput.,15, 4804(2019) (Cover article)

81) J.F. Liu, H.T. Sun, W.J. Gloverand ??X. He??*,Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method.J. Phys. Chem. A, 123, 5407 (2019)

80) X. Hao#, J.F. Liu#, H.Y. Luo, Y.Q. Han, W.X. Hu, J.Y. Liu*, J.J. Li* and X. He*, Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level. Crystals, 9, 256 (2019)

79) Q.N. Lu#, X. He#,W.X. Hu, X.J. Chen* and J.F. Liu*,????????????Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from AbInitio Calculations on Condensed-Phase Crystalline Structures.J. Phys. Chem. C, 123, 12052(2019)

78) Y.Q. Han#, J.F. Liu#, L. Huang, X. He* and J.J. Li*, Predicting the phase diagram of solid carbon dioxide at high pressure from first principles, NPJ Quantum Materials, 4, 10 (2019)

77) H.Y. Luo, X. Hao, Y.Q. Gong, J.H. Zhou, X. He* andJ.J. Li*,Rational Crystal Polymorph Design of Olanzapine, Cryst. Growth Des.,19, 2388(2019)

76) P. Verma*, Y. Wang, S. Ghosh, X. He* and D.G. Truhlar*, Revised M11 Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties. J. Phys. Chem. A, 123, 2966 (2019)

75) L.Y. Zhang, D.J. Mei*, Y.W. Wu, C.F. Shen W.X. Hu, L.J. Zhang, J.J. Li, Y.D. Wu and X. He, Syntheses, structures, optical properties, and electronic structures of Ba6Cu2GSn4S16 (G = Fe, Ni) and Sr6D2FeSn4S16 (D = Cu, Ag). J. Solid State Chem., 272, 69 (2019)

74) M.Y. Xu, X. He, T. Zhu* and J.Z.H. Zhang*, A Fragment Quantum Mechanical Method for Metalloproteins. J. Chem. Theory Comput., 15, 1430 (2019)

73) J.F. Liu, J.Z.H. Zhang* and X. He*, Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab initioMolecular Dynamics.J. Phys. Chem. B122, 10202 (2018)

72) X.W. Wang and X. He????????*, An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase. Molecules, 23, 2410 (2018)

71)Y. Wang#, P. Verma#, X.S. Jin,D.G. Truhlar* andX. He*, Revised M06 Density Functional for Main-Group and Transition- Metal Chemistry. Proc. Natl. Acad. Sci. U.S.A., 115, 10257 (2018)

70)X.Y. Ding, C. Sun, H.L. Cui,S.J. Chen, Y.J. Gao, Y.N. Yang, J. Wang, X. He, D. Luga, F. Tian*, A. Watts* and X. Zhao*, Functional Roles of Tyrosine 185 During the Bacteriorhodopsin Photocycle as Revealed by in situ Spectroscopic Studies. Biochimica et Biophysica Acta (BBA) - Bioenergetics,1859, 1006(2018)??

69) Z.Q. Yao, L.J. Zhang*, B. Gao, D.B. Cui, F.Q. Wang, X. He, J.Z.H. Zhang and D.Z. Wei*,Crius: A Novel Fragment-based Algorithm of De Novo Substrate Prediction for Enzymes. Protein Science,27, 1526(2018)

68)X.S. Jin, T. Zhu, J.Z.H. Zhang and X. He*, Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes. Front. Chem.,6, 150(2018)

67) Y.Q. Wang,J.F. Liu*,J.J. Li*andX. He*,Fragment-based Quantum Mechanical Calculation of Protein-protein Binding Affinities.J. Comput. Chem.,39, 1617(2018)

66) B. Zhou, Z.B. Hu, X. He,??????????????Z.R. Sun and H.T. Sun*, Benchmark Study of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes using Denisty Functional Theory. J. Phys. Condens. Matter., 30, 215501, (2018)

65)J.F. Liu, J. Swails, J.Z.H. Zhang,X. He* and A.E. Roitberg*, A Coupled Ionization-Conformational Equilibrium Is Required To Understand The Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease.J. Am. Chem. Soc.,140, 1639(2018)

64) J.F. Liu#, X. He#, J.Z.H. Zhang and L.W. Qi*,Hydrogen-bond Structure Dynamics in Bulk Water: Insights from ab initio Simulations with Coupled Cluster Theory.Chem.Sci.,9, 2065(2018) (Inside front cover)

63)Y. Wang, X.W. Wang, D.G. Truhlar* andX. He*,How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?J. Chem.Theory Comput., 13, 6068 (2017)

62) J.L. Bao, Y. Wang, X. He, L. Gagliardi* and D.G. Truhlar*, Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error. J. Phys. Chem. Lett., 8, 5616 (2017)
61) X.W. Wang, J.Z.H. Zhang andX. He*, Ab initio QM/MM Molecular Dynamics Simulation of CO in the Heme Distal Pocket of Myoglobin.Chinese Journal of Chemical Physics,30, 705(2017)

60) Y. Zhang* andX. He, Reaction mechanisms of CO oxidation on cationic, neutral, and anionic X-O-Cu (X = Au, Ag) clusters. Chem. Phys. Lett.,686, 116(2017)

59)Y. Wang, J.F. Liu, L.J. Zhang,X. He*and J.Z.H. Zhang*,Computational Search for Aflatoxin Binding Proteins.Chem. Phys. Lett.,685, 1(2017)

58) J.F. LiuandX. He*,Accurate Prediction of Energetic Properties of Ionic Liquid Clusters Using Fragment-based Quantum Mechanical Method.Phys. Chem. Chem. Phys.,19, 20657(2017)

57)Y. Wang, X.S. Jin, H.S. Yu, D.G. Truhlar* andX. He*, Revised M06-L Functional for Improved Accuracy on Chemical Reaction Barrier Heights, Noncovalent Interactions, and Solid-state Physics.Proc. Natl. Acad. Sci. U.S.A., 114, 8487(2017)

56)S. Hirata, K. Gilliard,X. He, M. Keceli, J.J. Li, M.A. Salim, O. Sode and K. Yagi, Ab initio ice, dry ice and liquid water. (Chapter 9 of the book "Fragmentation: Toward Accurate Calculations on Complex Molecular Systems" edited by Prof. Mark Gordon, 2017)

55)J.F. Liu, T. Zhu,X. Heand J.Z.H. Zhang, MFCC Based Fragmentation Methods for Biomolecules. (Chapter 11 of the book "Fragmentation: Toward Accurate Calculations on Complex Molecular Systems" edited by Prof. Mark Gordon, 2017)

54)J.F. Liu,X. He* and J.Z.H. Zhang*,Structure of Liquid Water - A Dynamical Mixture of Tetrahedral and ‘Ring-and-Chain’ like Structures. Phys. Chem. Chem. Phys., 19, 11931 (2017)

53)J.F. Liu,L.W. Qi*, J.Z.H. Zhang andX. He*,Fragment Quantum Mechanical Method for Large-sized Ion-water Clusters.J. Chem. Theory Comput., 13, 2021 (2017)

52)X.S. Jin, J.Z.H. Zhang and X. He*, Full QM Calculation of RNA Energy Using Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method. J. Phys. Chem. A, 121, 2503 (2017)

51)X.S. Jin, T. Zhu, J.Z.H. Zhang andX. He*, A Systematic Study on RNANMR Chemical Shift Calculation Based on the Automated Fragmentation QM/MM Approach. RSC Advances, 6, 108590 (2016)

50)J.F. Liu, Y.Q. Wang, J.Z.H. Zhang andX. He*, Quantum mechanical mechanism of binding of 4-Anilinoquinazoline inhibitors to the Epidermal Growth Factor Receptor based on MFCC computation. China Science Paper, 11, 2050 (2016)

49)J.W. Yuan, J.P. Ren, Y. Wang,X. Heand Y.W. Zhao*, Acteoside Binds to Caspase-3 and Exerts Neuroprotection in the Rotenone Rat Model of Parkinson's Disease. PLoS ONE, 11, e**(2016)

48)Z.Q. Yao, L.J. Zhang*, B. Gao, D.B. Cui, F.Q. Wang,X. He, J.Z.H. Zhang and D.Z. Wei*, A Semiautomated Structure-Based Method to Predict Substrates of Enzymes via Molecular Docking: A Case Study with Candida AntarcticaLipase B. J. Chem. Inf. Model., 56, 1979 (2016)

47)X.W. Wang,X. He*and J.Z.H. Zhang*,Accurate calculation of electric fields inside enzymes.Methods in Enzymology, 578, 45 (2016)

46)Y. Wang, J.F. Liu, T. Zhu, L.J. Zhang,X. He* and J.Z.H. Zhang*, Predicted PAR1 inhibitors from multiple computational methods. Chem. Phys. Lett., 659, 295 (2016)

45)X. Liu, J.F. Liu, T. Zhu, L.J. Zhang,X. He* and J.Z.H. Zhang*, PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity. J. Chem. Inf. Model., 56, 854 (2016)

44)H.S. Yu,X. He, S.L. Li and D.G. Truhlar*, MN15: A Kohn–Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions. Chem. Sci., 7, 5032 (2016) ESI 1% highly cited paper

43)Y.X. Li, S.Q. Zhang, J.Z.H. Zhang andX. He*, Assessing the Performance of Popular QM Methods for Calculation of Conformational Energies of Trialanine. Chem. Phys. Lett.652, 136 (2016)

42)H.S. Yu, X. Heand D.G. Truhlar*, MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules and Solids. J. Chem. Theory Comput.12, 1280 (2016) ESI 1% highly cited paper

41)J.F. Liu, J.Z.H. Zhang and X. He*, Fragment Quantum Chemical Approach toGeometry Optimization and Vibrational SpectrumCalculation of Proteins. Phys. Chem. Chem. Phys.18, 1864 (2016)

40)P.C. Shen, W.W. Li, Y. Wang, X. Heand L.Q. He*, Binding Mode of Chitin and TLR2 via Molecular Docking and Dynamics Simulation. Molecular Simulation, 42, 936 (2016)

39)J.F. Liu, X.W. Wang, J.Z.H. Zhang andX. He*, Calculation of Protein-Ligand Binding Affinities Based on Fragment Quantum Mechanical Method. RSC Advances, 5, 107020 (2015)

38)J.F. Liu, T. Zhu*, X.W. Wang, X. He* and J.Z.H. Zhang*, Quantum Fragment Based ab Initio Molecular Dynamics for Proteins. J. Chem. Theory Comput.11, 5897 (2015)

37)X.W. Wang, J.Z.H. Zhang and X. He*, Quantum Mechanical Calculation of Electric Fields and Vibrational Stark Shifts at the Active Site of Human Aldose Reductase. J. Chem. Phys. 143, 184111 (2015)

36)J. Swails, T. Zhu, X. He*and D.A. Case*, AFNMR: Automated Fragment Quantum mechanical Calculation of NMR Chemical shifts for Biomolecules. Journal of Biomolecular NMR, 63, 125 (2015)

35)H.S. Yu, W.J. Zhang, P. Verma, X. Heand D.G. Truhlar*, Nonseparable Exchange-Correlation Functional for Molecules, Including Homogeneous Catalysis Involving Transition Metals. Phys. Chem. Chem. Phys. 17, 12146 (2015)

34)T. Zhu, J.Z.H. Zhang and X. He*, Quantum Calculation of Protein NMR Chemical Shifts Based on the Automated Fragmentation Method. (Advance in Structural Bioinformatics, AdvancesinExperimental MedicineandBiology, 827, 49, Springer, 2015, IF=2.012)

33) J.F. Liu, X. He*and J.Z.H. Zhang, Novel Theoretically Designed HIV-1 Non-Nucleoside Reverse TranscriptaseInhibitors Derived from Nevirapine. J. Mol. Model., 20, 2451 (2014)

32)T. Zhu, J.Z.H. Zhang and X. He*, Correction of Erroneously Packed Protein's Side Chain in the NMR Structure based on ab initio chemical shift calculations. Phys. Chem. Chem. Phys., 16, 18163 (2014)

31)X. He*, T. Zhu, X.W. Wang, J.F. Liu and J.Z.H. Zhang*, Fragment Quantum Mechanical Calculation of Proteins and Its Applications. Acc. Chem. Res.47, 2748 (2014)

30)S. Hirata*, K. Gilliard, X. He, J.J. Li and O. Sode, Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams. Acc. Chem. Res.47, 2721 (2014)

29)X.W. Wang, Y.X. Li, X. He*, S.D. Chen and J.Z.H. Zhang*, Effect of Strong Electric Field on Conformational Integrity of Insulin. J. Phys. Chem. A118, 8942 (2014)

28)L.J. Zhang, B. Gao, Z.N. Yuan, X. He, Y.A. Yuan, J.Z.H. Zhang* and D.Z. Wei*, Structure, mechanism, and enantioselectivity shifting of lipase LipK107 with a simple way. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1844, 1183, (2014) (Impactor factor=3.733)

27)S. Hirata*, X. He, M.R. Hermes and S.Y. Willow, Second-order Many-body Perturbation Theory: An Eternal Frontier. J. Phys. Chem. A118, 655 (2014)[Invited Feature Article]

26)X. He, S. Ryu and S. Hirata*, Finite-temperature second-order many-body perturbation and Hartree–Fock theories for one-dimensional solids: An application to Peierls and charge-density-wave transitions in conjugated polymers. J. Chem. Phys.140,024702 (2014)

25)X.Y. Jia, X.W. Wang, J.F. Liu, J.Z.H. Zhang, Y. Mei* and X. He*, An Improved Fragment-based Quantum Mechanical Method for Calculation of Electrostatic Solvation Energy of Proteins. J. Chem. Phys.139, 214104 (2013)

24)B. Wang, X. He*and K.M. Merz*, Quantum Mechanical Study of Vicinal J Spin-Spin Coupling Constants for the Protein Backbone. J. Chem. Theory Comput.9, 4653 (2013)

23)S. Hirata* and X. He, On the Kohn-Luttinger Conundrum.J.Chem. Phys.138, 204112 (2013)

22)J.F. Liu, X. He*and J.Z.H. Zhang*, Improving the Scoring of Protein-ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization. J. Chem. Inf. Model.53, 1306 (2013)

21)J. Bao, J.F. Liu, X. He*and J.Z.H. Zhang, Computational Study of HIV-1 gp41 NHR trimer: Inhibition Mechanisms of N-Substituted Pyrrole Derivatives and Fragment-Based Virtual Screening. J. Theor. Comput. Chem.12, ** (2013)

20)Y.X. Li, Y. Gao, X.Q. Zhang, X.Y. Wang, L.R. Mou, L.L. Duan, X. He*, Y. Mei* and J.Z.H. Zhang*, A Coupled Two-dimensional Main Chain Torsional Potential for Protein Dynamics: Generation and Implementation. J. Mol. Model.19, 3647 (2013)

19)X.W. Wang, X. He*and J.Z.H. Zhang*, Predicting Mutation-induced Stark Shifts in the Active Site of a Protein with a Polarized Force Field. J. Phys. Chem. A117, 6015 (2013)

18)X.W. Wang, J.F. Liu, J.Z.H. Zhang and X. He*, Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy. J. Phys. Chem. A117, 7149 (2013)

17) T. Zhu, J.Z.H. Zhang and X. He*, Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model. J. Chem. Theory Comput.9, 2104 (2013)

16) X. He, O. Sode, S. S. Xantheas and S. Hirata*, Second-order Many-body Perturbation Study of Ice Ih. J. Chem. Phys.137, 204505 (2012)

15) Y. Mei, X. He, C.G. Ji, D.W. Zhang and J.Z.H. Zhang*, A Fragmentation Approach to Quantum Calculation of Large Molecular Systems. Progress in Chemistry24, 1058 (2012)

14) T. Zhu, X. He*and J.Z.H. Zhang, Fragment Density Functional Theory Calculation of NMR Chemical Shift for Proteins with Implicit Solvation. Phys. Chem. Chem. Phys.14, 7837 (2012)

13) J. Faver, M. Benson, X. He, B. Roberts, B. Wang, M.S. Marshell, C.D. Sherrill and K.M. Merz*, The Energy Computation Paradox and ab initioProtein Folding. PLoS ONE, 6(4), e18868 (2011)

12) J. Faver, M. Benson, X. He, B. Roberts, B. Wang, M.S. Marshell, M.R. Kennedy, C.D. Sherrill and K.M. Merz*, Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes. J. Chem. Theory Comput., 7, 790 (2011)

11) X. Heand K.M. Merz*, Divide and Conquer Hartree-Fock Calculations on Proteins. J. Chem. Theory Comput. 6, 405 (2010)

10) X. He, L. Fusti-Molnar and K.M. Merz*, Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules. J.Phys. Chem.A113, 10096 (2009)

9) L. Fusti-Molnar, X. He, B. Wang and K.M. Merz*, Further Analysis and Comparative Study of the Intermolecular Interactions Using Dimers from the S22 Database. J.Chem. Phys.131, 065102 (2009)

8) X. He, B. Wang and K.M. Merz*, Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach. J.Phys. Chem. B 113, 10380 (2009)

7) X. Li, X. He, B. Wang and K.M. Merz*, Conformational Variability of Benzamidinium Based Inhibitoirs. J. Am. Chem. Soc.131, 7742 (2009)

6) X. He, L. Fusti-Molnar, G. Cui and K.M. Merz*, The Importance of Dispersion and Electron Correlation in ab initioProtein Folding. J. Phys. Chem.B 113, 5290 (2009)

5) X.Heand J.Z.H. Zhang*, The generalized molecular fractionation with conjugate caps/ molecular mechanics method for direct calculation of protein energy. J.Chem.Phys.124, 184703 (2006)

4) X. He, Y. Mei, Y. Xiang, D.W. Zhang and J.Z.H. Zhang*, Quantum Computational Analysis for Drug Resistance of HIV-­1 Reverse Transcriptase to Nevirapine through Point Mutations, PROTEINS61, 423-432 (2005)

3) X. Heand J.Z.H. Zhang*, A New Method for Direct Calculation of Total Energy of Protein, J. Chem.Phys.122, 031103 (2005).

2) Y. Mei, X.He, Y. Xiang, D.W. Zhang and J.Z.H. Zhang*, Quantum Study of Mutational Effect in Binding of Efavirenz to HIV-1 RT, PROTEINS59, 489-495 (2005)

1) Q. Cui,X.He, M.L. Wang and J.Z.H. Zhang*, Comparison of Quantum and Mixed Quantum-classical Semirigid Vibrating Rotor Target Studies for Isotopic Reactions H(D,T) + CH₄ ---> HH(D,T) + CH₃, J.Chem.Phys.119, 9455-9460 (2003)

专利
2015，何晓*，刘金峰，张增辉，一种非核苷类HIV-1反转录酶抑制剂。（专利号：3.7）
2020, 潘月，张鲁嘉，张增辉，何晓，张传玺，方波欢，一种基于酵母二肽基肽酶Ⅲ的抗体模拟物及其应用。（专利号：ZL7.X）
2020，赵玥，张鲁嘉，张增辉，何晓，方波欢，一种基于α螺旋融合两种蛋白质且保持各自亚基活性的蛋白质融合设计方法。（专利号：ZL7.3）
2020，赵玥，张鲁嘉，张增辉，韩艳芳，何晓，方波欢，一种表达微管β亚基与蛋白A的D结构域融合蛋白的基因工程菌株及其构建方法。（专利号：CN3.9）

软件著作权
2017，蛋白-蛋白结合自由能的精确量子计算软件平台，2019SR**

SOFTWARES
6) AIMD interfaced with AMBER, Jinfeng Liu, Tong Zhu, John Z.H. Zhang and Xiao He

5) SHIFTS5.0, Xiaoping Xu, Seongho Moon, Jason Swails, Tong Zhu, Xiao Heand David A. Case

4) QUICK Xiao He, Ken Ayers, Ed Brothers and Kenneth M. Merz, Jr. Ab initioQuantum Chemistry Package

3) AF-NMR Xiao Heand Kenneth M. Merz, Jr. Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach

2) EDISON2.0 Xiao He, Yun Xiang, John Z.H. Zhang Protein Optimization in Explicit Water Box by Combined Quantum Mechanics and Molecular Force Field (GMFCC/MM) in MPI Version C

1) MQC-TINKER Xiao He, Ye Mei, Ming L. Wang and John Z.H. Zhang Mixed Quantum-classical Study of Energy Transfer in Ion Collision with Proteins


荣誉及奖励
2019 华东师范大学紫江优秀青年****
2019中国化学会唐敖庆理论化学青年奖
2019国家自然科学基金委优秀青年基金
2016 上海市普陀区青年英才
2016 上海市青年拔尖人才
2009 美国佛罗里达大学Crow-Stasch优秀科学论文奖
2005 南京大学优秀研究生奖学金
2002 全国大学生数学建模比赛江苏省赛区一等奖
2001 全国大学生数学建模比赛全国二等奖
1999-2001 南京大学人民奖学金


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