刘桂霞 - 华东理工大学

研究领域

1. 计算机辅助药物设计 2. 分子模拟和分子动力学模拟 3. 量子化学

近期论文

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Congying Xu, Feixiong Cheng, Lei Chen, Zheng Du, Weihua Li, Guixia Liu*, Philip W. Lee and Yun Tang*. In silico prediction of chemical Ames mutagenicity. J. Chem. Inf. Model., 2012, 52, 2840-2847. Guoping Hu, Xi Li, Xuan Zhang, Yaozong Li, Lei Ma, Liumeng Yang, Guixia Liu, Weihua Li, Jin Huang, Xu Shen, Lihong Hu, Yongtang Zheng, Yun Tang. Discovery of inhibitors to block interactions of HIV-1 integrase with human LEDGF/p75 via structure-based virtual screening and bioassays. J. Med. Chem., 2012, 55, 10108-10117. Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu, Yun Tang. Computational prediction of chemical-protein interactions: multitarget-QSAR versus computational chemogenomic methods. Mol. BioSyst., 2012, 8(9): 2373-2384. Feixiong Cheng, Yadi Zhou, Weihua Li, Guixia Liu, Yun Tang. Prediction of chemical-protein interactions network with weighted network-based inference method. PLoS ONE, 2012, 7(7), e41064. Guoping Hu, Guanglin Kuang, Wen Xiao, Weihua Li, Guixia Liu, Yun Tang. Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening. J. Chem. Inf. Model.,2012, 52, 1103-1113. Deyan Wu, Fangfang Jin, Weiqiang Lu, Jin Zhu, Cui Li, Wei Wang, Xu Shen, Yun Tang, Hualiang Jiang, Jin Huang*, Guixia Liu*, Jian Li*. Synthesis, structure-activity relationship and pharmacophore modeling studies of pyrazole-3-carbohydrazone derivatives as dipeptidyl peptidase IV inhibitors. Chem. Biol. Drug Des., 2012, 79, 897-906. Cui Li, Weiqiang Lu, Chunhua Lu, Wen Xiao, Xu Shen, Jin Huang*, Guixia Liu*, and Yun Tang. Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening. J. Mol. Model., 2012, 18, 4033-4042. Hongwei Shi, Xiangui Huang, Guixia Liu*, Kunqian Yu, Congying Xu, Weihua Li, Bubing Zeng*, Yun Tang*. The role of benzoic acid in proline-catalyzed asymmetric Michael addition: a density functional theory study. Int. J. Quantum Chem., 2012, in press (DOI: 10.1002/qua.24297). Feixiong Cheng, Chuang Liu, Jing Jiang, Weiqiang Lu, Weihua Li, Guixia Liu, Weixing Zhou, Jin Huang, Yun Tang. Prediction of drug-target interactions and drug repositioning via network-based inference. PLoS Comput. Biol., 2012, 8, e1002503. Qiong Deng, Xiaopeng He*, Hongwei Shi, Baoqin Chen, Guixia Liu*, Yun Tang, Yitao Long, Guorong Chen*, Kaixian Chen. The concise cue-AAC ligation remarkably enhances the corrosion inhibitive potency of natural amino acids for mild steel in HCl. Industrial & Engineering Chemistry Research, 2012, 51, 7160-7169. Jie Shen, Jing Jiang, Guanglin Kuang, Chengfang Tan, Guixia Liu, Jin Huang*, Tang Y*. Discovery and structure-activity analysis of selective estrogen receptor modulators via similarity-based virtual screening. Eur. J. Med. Chem., 2012，54: 188-196. Feixiong Cheng, Yutaka Ikenaga, Yadi Zhou, Yue Yu, Weihua Li, Jie Shen, Zheng Du, Lei Chen, Congying Xu, Guixia Liu, Philip W. Lee, and Yun Tang. In silico assessment of chemical biodegradability. J. Chem. Inf. Model., 2012, 52, 655-669. Zhonghua Shen, Feixiong Cheng, You Xu, Jing Fu, Wen Xiao, Jie Shen, Guixia Liu, Weihua Li, and Yun Tang. Investigation of indazole unbinding pathways in CYP2E1 by molecular dynamics simulations. PLoS ONE, 2012, 7(3), e33500. Qiong Deng, Hongwei Shi, Baoqin Chen, Xiaopeng He, Guixia Liu, Yun Tang, Yitao Long, Guorong Chen. Click chemistry as a concise and powerful tool for remarkably enhancing the anticorrosion potency of natural amino acids. Corros. Sci., 2012, 57, 220-227. Feixiong Cheng, Yue Yu, Yadi Zhou, Zhonghua Shen, Wen Xiao, Guixia Liu, Weihua Li, Philip W. Lee, Yang Tang. Insights into molecular basis of cytochrome P450 inhibitory promiscuity of compounds. J. Chem. Inf. Model., 2011, 51, 2482-2495. Fangfang Jin, Chunhua Lu, Xianqiang Sun, Weihua Li, Guixia Liu*, Yun Tang*. Insights into the binding modes of human β3-adrenergic receptor agonists with ligand-based and receptor-based methods. Mol. Divers., 2011, 15, 817-831. Jing Fang, Jie Shen, Feixiong Cheng, Zhejun Xu, Guixia Liu, Yun Tang. Computational Insights into Ligand Selectivity of Estrogen Receptors from Pharmacophore Modeling. Molecular Informatics, 2011, 30, 539-549. You Xu, Zhonghua Shen, Jie Shen, Guixia Liu, Weihua Li, Yun Tang. Computational insights into the different catalytic activities of CYP2A13 and CYP2A6 on NNK. J. Mol. Graph. Model., 2011, 30, 1-9. Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang. Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers. J. Chem. Inf. Model., 2011, 51, 996-1011. Feixiong Cheng, Jie Shen, Yue Yu, Weihua Li, Guixia Liu, Philip W. Lee, and Yun Tang*. In Silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere, 2011, 82, 1636-1643. Cui Li, Jie Shen, Weihua Li, Chunhua Lu, Guixia Liu*, Yun Tang*. Possible ligand entry/release pathway of dipeptidyl peptidase IV investigated by molecular dynamics simulations. Proteins, 2011, 79, 1800-1809. Chunhua Lu, Fangfang Jin, Cui Li, Weihua Li, Guixia Liu*, Yun Tang*. Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods. J. Mol. Model., 2011, 17, 2513-2523. Weihua Li, Jie Shen, Guixia Liu, Yun Tang, Tyuji Hoshino. Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations. Proteins, 2011, 79, 271-281. Yaozong Li, Jie Shen, Xianqiang Sun, Weihua Li, Guixia Liu, Yun Tang, Accuracy assement of protein-based docking programs against DNA targets, J. Chem. Inf. Model., 2010, 50, 1134-1146. Jianxin Cheng, Guixia Liu*, Jing Zhang, Zhejun Xu, Yun Tang*. Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods. J. Mol. Model., 2011, 17, 477-493.