Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability—Large-Scale Validation of MD-Based Relative Free Energy Calculations von Steinbrecher, Thomas, Zhu, Chongkai, Wang, Lingle, Abel, Robert, Negron, Christopher, Pearlman, David, Feyfant, Eric, Duan, Jianxin, Sherman, Woody

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Generation of specific inhibitors of SUMO-1- and SUMO-2/3-mediated protein-protein interactions using Affimer (Adhiron) technology von Hughes, David J, Tiede, Christian, Penswick, Natalie, Tang, Anna Ah-San, Trinh, Chi H, Mandal, Upasana, Zajac, Katarzyna Z, Gaule, Thembaninskosi, Howell, Gareth, Edwards, Thomas A, Duan, Jianxin, Feyfant, Eric, McPherson, Michael J, Tomlinson, Darren C, Whitehouse, Adrian

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The In-Vitro Antitumor Effects of AST-3424 Monotherapy and Combination Therapy With Oxaliplatin or 5-Fluorouracil in Primary Liver Cancer von Zhang, Yu, Qin, Shukui, Chao, Jiaojiao, Luo, Yan, Sun, Yandi, Duan, Jianxin

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Effect of Zn2+ on DNA Recognition and Stability of the p53 DNA-Binding Domain von Duan, Jianxin, Nilsson, Lennart

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Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations von Duan, Jianxin, Lupyan, Dmitry, Wang, Lingle

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Identification of Human Intestinal Alkaline Sphingomyelinase as a Novel Ecto-enzyme Related to the Nucleotide Phosphodiesterase Family von Duan, Rui-Dong, Bergman, Tomas, Xu, Ning, Wu, Jun, Cheng, Yajun, Duan, Jianxin, Nelander, Sven, Palmberg, Carina, Nilsson, Åke

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Understanding the Molecular Activity of Alkaline Sphingomyelinase (NPP7) by Computer Modeling von Duan, Jianxin, Wu, Jun, Cheng, Yajun, Duan, Rui-Dong

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A novel class of tubulin inhibitors that exhibit potent antiproliferation and in vitro vessel-disrupting activity von Meng, Fanying, Cai, Xiaohong, Duan, Jianxin, Matteucci, Mark G., Hart, Charles P.

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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods von Duan, Jianxin, Dixon, Steven L., Lowrie, Jeffrey F., Sherman, Woody

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Enhanced pharmacological activities of AKR1C3-activated prodrug AST-3424 in cancer cells with defective DNA repair von Meng, Fanying, Qi, Tianyang, Liu, Xing, Wang, Yizhi, Yu, Jibing, Lu, Zhaoqiang, Cai, Xiaohong, Li, Anrong, Jung, Don, Duan, Jianxin

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Bond durability of BFRP and GFRP bars in sulphoaluminate cement concrete under water immersion environment von Zhao, Jun, Pan, Haojin, Wang, Zike, Duan, Jianxin, Wang, Peng, Wang, Fang, Leung, Christopher K.Y.

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A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated Vγ9Vδ2 T Cell Activation von Yang, Yunyun, Li, Liping, Yuan, Linjie, Zhou, Xiaoying, Duan, Jianxin, Xiao, Hongying, Cai, Ningning, Han, Shuai, Ma, Xianqiang, Liu, Weidong, Chen, Chun-Chi, Wang, Lingle, Li, Xin, Chen, Jiahuan, Kang, Ning, Chen, Jing, Shen, Zhixun, Malwal, Satish R., Liu, Wanli, Shi, Yan, Oldfield, Eric, Guo, Rey-Ting, Zhang, Yonghui

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AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling von Dixon, Steven L, Duan, Jianxin, Smith, Ethan, Von Bargen, Christopher D, Sherman, Woody, Repasky, Matthew P

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Phosphoantigens glue butyrophilin 3A1 and 2A1 to activate Vγ9Vδ2 T cells von Yuan, Linjie, Ma, Xianqiang, Yang, Yunyun, Qu, Yingying, Li, Xin, Zhu, Xiaoyu, Ma, Weiwei, Duan, Jianxin, Xue, Jing, Yang, Haoyu, Huang, Jian-Wen, Yi, Simin, Zhang, Mengting, Cai, Ningning, Zhang, Lin, Ding, Qingyang, Lai, Kecheng, Liu, Chang, Zhang, Lilan, Liu, Xinyi, Yao, Yirong, Zhou, Shuqi, Li, Xian, Shen, Panpan, Chang, Qing, Malwal, Satish R., He, Yuan, Li, Wenqi, Chen, Chunlai, Chen, Chun-Chi, Oldfield, Eric, Guo, Rey-Ting, Zhang, Yonghui

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Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling von Cappel, Daniel, Dixon, Steven L., Sherman, Woody, Duan, Jianxin

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Abstract 1220: Selective and broad anti-tumor activity of AKR1C3-activated prodrug AST-3424/OBI-3424 von Meng, Fanying, Li, Wan-Fen, Jung, Donald, Wang, Chun-Chung, Qi, Tianyang, Shia, Chi-Sheng, Hsu, Ren-Yu, Hsieh, Yin-Cheng, Duan, Jianxin

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OBI-3424, a Novel AKR1C3-Activated Prodrug, Exhibits Potent Efficacy against Preclinical Models of T-ALL von Evans, Kathryn, Duan, JianXin, Pritchard, Tara, Jones, Connor D, McDermott, Lisa, Gu, Zhaohui, Toscan, Cara E, El-Zein, Narimanne, Mayoh, Chelsea, Erickson, Stephen W, Guo, Yuelong, Meng, Fanying, Jung, Donald, Rathi, Komal S, Roberts, Kathryn G, Mullighan, Charles G, Shia, Chi-Sheng, Pearce, Tillman, Teicher, Beverly A, Smith, Malcolm A, Lock, Richard B

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Robust Prediction of Relative Binding Energies for Protein–Protein Complex Mutations Using Free Energy Perturbation Calculations von Sampson, Jared M., Cannon, Daniel A., Duan, Jianxin, Epstein, Jordan C.K., Sergeeva, Alina P., Katsamba, Phinikoula S., Mannepalli, Seetha M., Bahna, Fabiana A., Adihou, Hélène, Guéret, Stéphanie M., Gopalakrishnan, Ranganath, Geschwindner, Stefan, Rees, D. Gareth, Sigurdardottir, Anna, Wilkinson, Trevor, Dodd, Roger B., De Maria, Leonardo, Mobarec, Juan Carlos, Shapiro, Lawrence, Honig, Barry, Buchanan, Andrew, Friesner, Richard A., Wang, Lingle

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TH‐302: A Highly Selective Hypoxia‐Activated Prodrug for Treating PARP Inhibitor–Resistant Cancers von Cheng, Xiaobo, Xu, Jing, Meng, Fanying, Qi, Tianyang, Wang, Xiaotong, Chai, Ranran, Lu, Chong, Jin, Guanqin, Zheng, Kewei, Liu, Xing, Wang, Yizhi, Cai, Xiaohong, Lu, Zhaoqiang, Yu, Jibing, Ruan, Meizhen, Fan, Jinwei, Qin, Wei, Huang, Qunhui, Zhang, Yanjun, Li, Anrong, Duan, Jianxin, Kang, Yu

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39.2: Invited Paper: First, Faster, Further: Competitive Advantage with Next‐Generation Materials Development von Winget, Paul, Kwak, H. Shaun, Dub, Pavel, Abroshan, Hadi, Giesen, Dave, Li, Jun, Cao, Yixiang, Mustard, Thomas J., Duan, Jianxin, Brown, Christopher T., Halls, Mathew D.

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