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· publication by Schrödinger author
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
Universal Cure-Induced Shrinkage Model Applied to an Epoxy Amine as a Method to Optimize Composite Processing Time, Shrinkage, and Residual Stress
Masihullah Jabarulla Khan, Claudia Creighton, and Russell J. Varley
Materials Science
Schiff base as n-type semiconductor: synthesis, characterization, and diode features
Sneha Kagatikar, Dhanya Sunil & Dhananjaya Kekuda
Materials Science
Design of Molecules with Low Hole and Electron Reorganization Energy Using DFT Calculations and Bayesian Optimization
Tatsuhito Ando, Naoto Shimizu, Norihisa Yamamoto, Nobuyuki N. Matsuzawa, Hiroyuki Maeshima, and Hiromasa Kaneko
Materials Science
Boronic Acid-Based n-Type Semiconductor for Electronic Device Application
Sneha Kagatikar, Dhanya Sunil, Dhananjaya Kekuda, M. N. Satyanarayana, Suresh D. Kulkarni & Chaya Karkera
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
Materials Science
·De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2
Joshua Staker, Kyle Marshall, Karl Leswing, Tim Robertson, Mathew D. Halls, Alexander Goldberg, Tsuguo Morisato, Hiroyuki Maeshima, Tatsuhito Ando, Hideyuki Arai, Masaru Sasago, Eiji Fujii, and Nobuyuki N. Matsuzawa
Materials Science
Role of Ionic Liquid in Asphaltene Dissolution: A Combined Experimental and Molecular Dynamics Study
Anoop Kishore Vatti, Poulumi Dey, Sriprasad Acharya, Laxman Kumar Kundarapu, and Sampath Kumar Puttapati
Materials Science
Prediction of self-diffusion coefficients of chemically diverse pure liquids by all-atom molecular dynamics simulations
Hiromi Baba, Ryo Urano, Tetsuro Nagai, Susumu Okazaki
Materials Science
Molecular Dynamics Prediction of the Solubility of Paracetamol in Polyethylene Glycol- Polylactide Copolymer Formulations
Isaac D. Tegladza and Victus Kordorwu
Materials Science
Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction
Elliot H. E. Farrar and Matthew N. Grayson
Materials Science
Noncovalent Interactions in the Oxazaborolidine-Catalyzed Enantioselective Mukaiyama Aldol
Elliot H. E. Farrar and Matthew N. Grayson