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Novel Physics-based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization SeriesJournal of Chemical Information and Modeling 2021, 61, 3, 1412-1426 (Pharmaceutical Modeling)Periodicals：Journal of Chemical Information and Modeling ichard S. Hong, Alessandra Mattei, Ahmad Y. Sheikh,* Rajni Miglani Bhardwaj, Michael A. Bellucci, Keith F. McDaniel, M. Olivia Pierce, Guangxu Sun, Sizhu Li, Lingle Wang, Sayan Mondal, Jianguo Ji, and Thomas B
Author：ichard S. Hong, Alessandra Mattei, Ahmad Y. Sheikh,* Rajni Miglani Bhardwaj, Michael A. Bellucci, Keith F. McDaniel, M. Olivia Pierce, Guangxu Sun, Sizhu Li, Lingle Wang, Sayan Mondal, Jianguo Ji, and Thomas B. Borchardt
Time：2021-03-04
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Current State-of-the-art In-house and Cloud-Based Applications of Virtual Polymorph Screening of Pharmaceutical Compounds: A Challenging Case of AZD1305Cryst. Growth Des. 2021, 21, 4, 1972–1983Periodicals：Crystal Growth & Design
Author："GuangXu Sun, Xuetao Liu, Yuriy A. Abramov, Sten O. Nilsson Lill, Chao Chang, Virginia Burger, and Anders Broo"
Time：2021-03-01
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Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure PredictionCryst. Growth Des. 2020, 20, 12, 7874–7881Periodicals：Crystal Growth & Design
Author：Yingdi Jin, Shigang Ruan et al.
Time：2020-11-17
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Rich Polymorphism in nicotinamide revealed by melt crystallization and crystal structure predictionCommunications Chemistry volume 3, Article number: 152 (2020)Periodicals：Communications Chemistry
Author：Bing Wang et al.
Time：2020-11-04
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Computational Modeling of the Disulfide Cross-Linking ReactionJ. Phys. Chem. B 2020, 124, 44, 9840–9851Periodicals：The Journal of Physical Chemistry B
Author：Michael A. Bellucci, Gianpaolo Gobbo et al.
Time：2020-10-28
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Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical CocrystallizationJ. Phys. Chem. Lett. 2020, 11, 20, 8832–8838Periodicals：The Journnal of Physical Chemistry Letters
Author：Guangxu Sun et al.
Time：2020-09-24
