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News & EventsPublications
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Novel Computational Approach to Guide Impurities Rejection by Crystallization: A Case Study of MRTX849 ImpuritiesCrystal Growth & Design Volume 12, Article number: 6844–6848 (2022)Periodicals：Crystal Growth & Design
Author：Yuriy A. Abramov, Amanuel Zelellow, Cheng-yi Chen, Jian Wang, and Sivakumar Sekharan
Time：2023-01-20
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Structural identification of vasodilator binding sites on the SUR2 subunitNature Communications volume 13, Article number: 2675 (2022)Periodicals：Nature Communications
Author：Dian Ding, Jing-Xiang Wu, Xinli Duan, Songling Ma, Lipeng Lai & Lei Chen
Time：2022-05-13
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Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface COVolume 33, Issue 11, November 2022, Pages 4936-4942Periodicals：Chinese Chemical Letters
Author：Jun Chen, Tan Jin, Yihuang Jiang, Tonghao Shen, Mingjun Yang, Zhening Chen
Time：2022-03-23
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Boosting the predictive performance with aqueous solubility dataset curationScientific Data volume 9, Article number: 71 (2022)Periodicals：Scientific Data
Author：Jintao Meng, Peng Chen, Mohamed Wahib, Mingjun Yang, Liangzhen Zheng, Yanjie Wei, Shengzhong Feng, Wei Liu
Time：2022-03-03
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Emerging Landscape of Computational Modeling in Pharmaceutical DevelopmentJ. Chem. Inf. Model. 2022, 62, 5, 1160–1171Periodicals：J. Chem. Inf. Model
Author：Yuriy A. Abramov, GuangXu Sun, and Qun Zeng
Time：2022-02-28
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Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin ProductionAdvances in Neural Information Processing Systems 35, AI for Science WorkshopPeriodicals：NeurIPS 2021 AI for Science Workshop
Author：Qiaohao Liang and Lipeng Lai
Time：2021-12-13