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· publication by Schrödinger author
DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking
Ryan D. Cohen, Jared S. Wood, Yu-Hong Lam, Alexei V. Buevich, Edward C. Sherer, Mikhail Reibarkh, R. Thomas Williamson and Gary E. Martin
Materials Science
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
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
Designed for Circularity: Chemically Recyclable and Enzymatically Degradable Biorenewable Schiff Base Polyester-Imines
Sathiyaraj Subramaniyan, Nasim Najjarzadeh, Sudarsana Reddy Vanga, Anna Liguori, Per-Olof Syrén, and Minna Hakkarainen
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
Water binding and hygroscopicity in π-conjugated polyelectrolytes
Cindy Guanyu Tang, Mazlan Nur Syafiqah, Qi-Mian Koh, Mervin Chun-Yi Ang, Kim-Kian Choo, Ming-Ming Sun, Martin Callsen, Yuan-Ping Feng, Lay-Lay Chua, Rui-Qi Png & Peter K. H. Ho
Materials Science
Non-polar ether-based electrolyte solutions for stable high-voltage non-aqueous lithium metal batteries
Zheng Li, Harsha Rao, Rasha Atwi, Bhuvaneswari M. Sivakumar, Bharat Gwalani, Scott Gray, Kee Sung Han, Thomas A. Everett, Tanvi A. Ajantiwalay, Vijayakumar Murugesan, Nav Nidhi Rajput & Vilas G. Pol
Materials Science
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Anna Bashirova, Subrata Pramanik, Pavel Volkov, Aleksandra Rozhkova, Vitaly Nemashkalov, Ivan Zorov, Alexander Gusakov, Arkady Sinitsyn, Ulrich Schwaneberg, and Mehdi D. Davari
Biologics Drug Discovery
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
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, Makoto Fushimi, Thomas Rossetti, Navpreet Kaur, Jacob Ferreira, Michael Miller, Jonathan Quast, Joop van den Heuvel, Clemens Steegborn, Lonny R. Levin, Jochen Buck, Robert W. Myers, Stacia Kargman, Nigel Liverton, Peter T. Meinke, and David J. H