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· publication by Schrödinger author
Directed Evolution to Reverse Epoxide Hydrolase Enantioselectivity for meso-3,4-Epoxytetrahydrofuran
Dr. Kaori Hiraga, Dr. Tetsuji Itoh, Dr. Deeptak Verma, Dr. Wei Wang, Chen Huang, Dr. Michael Ardolino, Dr. Yong-Li Zhong, Dr. Grant Murphy
Materials Science
Catalytic Oxidation of Methane by Wild-Type Cytochrome P450BM3 with Chemically Evolved Decoy Molecules
Shinya Ariyasu, Kai Yonemura, Chie Kasai, Yuichiro Aiba, Hiroki Onoda, Yuma Shisaka, Hiroshi Sugimoto, Takehiko Tosha, Minoru Kubo, Takashi Kamachi, Kazunari Yoshizawa, and Osami Shoji*
Materials Science
Effect of Organic Molecular Volume on Organic Photodiodes
Taejin Choi, Juhyung Lim, Daiki Minami, Chul-Joon Heo, Jisoo Shin, Sungyoung Yun, Young Mo Sung, Feifei Fang, Hyerim Hong, Hyeong-Ju Kim, Younhee Lim, Jeoungin Yi, Jeong-Il Park, Cheol Ham, Hiromasa Shibuya, Hwijoung Seo, Soohwan Sul, Byoungki Choi, Kyung
Materials Science
Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance
Yuang Fu, Tack Ho Lee, Yi-Chun Chin, Richard A. Pacalaj, Chiara Labanti, Song Yi Park, Yifan Dong, Hye Won Cho, Jin Young Kim, Daiki Minami, James R. Durrant & Ji-Seon Kim
Materials Science
Early Cure Analysis to Inform Direct Ink Writing of HTPB Polyurethane: Insights from Spectroscopy, Rheology, and Molecular Simulations
Jared W. Strutton, Levi M. J. Moore, Jacob C. Marcischak, Cassandra D. Alabada, Kamran B. Ghiassi, and Jena M. McCollum
Materials Science
Probabilistic Approach to Low Strain Rate Atomistic Simulations of Ultimate Tensile Strength of Polymer Crystals
José Cobeña-Reyes, Quanpeng Yang, Spencer T. Stober, Adam B. Burns, and Ashlie Martini
Materials Science
·Drug Aggregation of Sparingly-Soluble Ionizable Drugs: Molecular Dynamics Simulations of Papaverine and Prostaglandin F2α
Peter J. Skrdla*, Benjamin J. Coscia, Jacob Gavartin, Andrea Browning, and John Shelley
Materials Science
Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs
Martin Balouch, Kateřina Storchmannová, František Štěpánek, and Karel Berka
Materials Science
Toward a Combined Molecular Dynamics and Quantum Mechanical Approach to Understanding Solvent Effects on Chemical Processes in the Pharmaceutical Industry: The Case of a Lewis Acid-Mediated SNAr Reaction
Gerald J. Tanoury, Satish Kumar Iyemperumal, and Elaine C. Lee
Materials Science
Atomistic simulations of the Escherichia coli ribosome provide selection criteria for translationally active substrates
Zoe L. Watson, Isaac J. Knudson, Fred R. Ward, Scott J. Miller, Jamie H. D. Cate, Alanna Schepartz & Ara M. Abramyan
Small Molecule Drug Discovery
Redesigning an (R)-Selective Transaminase for the Efficient Synthesis of Pharmaceutical N-Heterocyclic Amines
Fulong Li, Yan Du, Youxiang Liang, Yuwen Wei, Yukun Zheng, and Huimin Yu
Materials Science
Antibacterial, Antioxidant, and in silico NADPH Oxidase Inhibition Studies of Essential Oils of Lavandula dentata against Foodborne Pathogens
"Youness El Abdali, Ghada Beniaich, Adil M. Mahraz, Abdelfattah El Moussaoui, Yousef A. Bin Jardan, Mohamed Akhazzane, Mohamed Chebaibi, Hiba-Allah Nafdi, Noureddine Eloutassi, Mohammed Bourhia, and Abdelhak Bouia"