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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
Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs
Martin Balouch, Kateřina Storchmannová, František Štěpánek, and Karel Berka
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
Polymorphic amyloid nanostructures of hormone peptides involved in glucose homeostasis display reversible amyloid formation
Dániel Horváth, Zsolt Dürvanger, Dóra K. Menyhárd, Máté Sulyok-Eiler, Fruzsina Bencs, Gergő Gyulai, Péter Horváth, Nóra Taricska & András Perczel
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
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"
Materials Science
Construction of Bio-conjugated nano-vesicles using non-ionic surfactants for targeted drug delivery: A computational supported experimental study
Alireza Poustforoosh, Sanaz Farmarz, Mohammad Hadi Nematollhi, Hassan Hashemipour, Abbas Pardakhty
Materials Science
Drug-Carrier Miscibility in Solid Dispersions of Glibenclamide and a Novel Approach to Enhance Its Solubility Using an Effervescent Agent
Muralidhar Pisay, K. Vijaya Bhaskar, Chetan Hasmukh Mehta, Usha Yogendra Nayak, Kunnatur Balasundara Koteshwara & Srinivas Mutalik
Materials Science
Rheological behavior and molecular dynamics simulation of κ-carrageenan/casein under simulated gastrointestinal electrolyte conditions
Juanjuan Guo, Siliang Zhua, Bohua Liu, Mingjing Zheng, Hongbin Chen, Jie Pang
Materials Science
·A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model
Davide Tavella, David R. Ouellette, Raffaella Garofalo, Kai Zhu, Jianwen Xu, Eliud O. Oloo, Christopher Negron, Peter M. Ihnat
Biologics Drug Discovery
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
Weixiu Xu, Lijie Wu, Shenhui Liu, Xiao Liu, Xiaoling Cao, Cui Zhou, Jinyi Zhang, You Fu, Yu Guo, Yiran Wu, Qiwen Tan, Ling Wang, Junlin Liu, Longquan Jiang, Zhongbo Fan, Yuan Pei, Jingyi Yu, Jianjun Cheng, Suwen Zhao, Xiaojiang Hao, Zhi-Jie Liu, Tian Hua
Materials Science
Dissolution Behavior of Weakly Basic Pharmaceuticals from Amorphous Dispersions Stabilized by a Poly(dimethylaminoethyl Methacrylate) Copolymer
Derek S. Frank, Prateek Prasad, Luca Iuzzolino, and Luke Schenck