Research Group of Theoretical Environmental Chemistry

　　Prof. Ai-Qian Zhang serves as the leader of the research group. She received her Ph.D. from Nanjing University in 1998, served on the school of environment of Nanjing University until 2009. In November, 2011, she moved to the current position. She has implemented several from National Natural Science Foundation, 863 Hi-tech projects.

Research interests: The structure-function relationship in theoretical environmental chemistry. Investigating the mechanism of pollutant effect and toxicology by molecular dynamics simulations, computational chemistry, bioinformatics and quantitative structure-activity.

Contact: Email: aqzhang@rcees.ac.cn; Tel: 010-62849157

Virtual Screening Platform for the Toxic Effect of Pollutant

Ai-Qian Zhang, QiaoXue, Jian-Jie Fu

　　Traditional strategy of virtual screening is hard to distinguish the diversity from one target. And it can not be used to all kinds of pollutants. For these reasons, our team developed two strategies to evalute the toxicity of pollutant. The first strategy is the platform to fast screen the possible target of pollutant. This software is based on the fast docking method and it can handle more than one target simultaneously. This software can distinguish the effect of pollutant and target, which will ensure the reliability of the method. The second strategy is based on the structural similarity, to predict the toxicity of pullutants. This method can compare the unknown pollutant with the well known chemicals. Based on the two strategies, we can get biochemical and toxic information of pollutant without experiments. Both softwares have our own intellectual-property rights.

　　Group Leader:　Prof. Ai-Qian Zhang

Member

Jian-JieFu	AssociateProfessor
Wen-XiaoPan	AssistantProfessor
QiaoXue	AssistantProfessor
XianLiu	AssistantProfessor

Students	Degree	Year
Ling Wang	Ph.D	2011
Huiming Cao	Ph.D	2012
Yanyan Liu	Ph.D	2012
Huijuan Li	Ph.D	2013
KeGao	Ph.D	2015
HongruFeng	Ph.D	2011
Xiaoqing Yu	Master	2013
Jinghan Zhu	Master	2014
Yili Li	Master	2014
Jiamin Chang	Master	2015

Representative Publications:

　　1. Fu JJ, Zhang AQ*, Wang T, Qu GB, Shao JJ, Yuan B, Wang YW*, Jiang GB. Influence of e-waste dismantling and its regulations: Temporal trend, spatial distribution of heavy metals in rice grains, and its potential health risk. Environmental science & technology, 2013, 47(13): 7437-7445.

　　2. Li J, Ma D, Lin Y, Fu JJ, Zhang AQ*. An exploration of the estrogen receptor transcription activity of capsaicin analogues via an integrated approach based on in silico prediction and in vitro assays. Toxicology Letters, 2014, 227(3): 179-188.

　　3. Fu JJ, Gao Y, Wang T, Liang Y, Zhang AQ*, Wang YW, Jiang GB. Elevated levels of perfluoroalkyl acids in family members of occupationally exposed workers: the importance of dust transfer. Scientific Reports, 2015, 5.