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· publication by Schrödinger author
Computational Prodrug Design Methodology for Liposome Formulability Enhancement of Small-Molecule APIs
Martin Balouch, Kateřina Storchmannová, František Štěpánek, and Karel Berka
Materials Science
Structural basis of odorant recognition by a human odorant receptor
Billesbølle CB, de March CA, van der Velden WJC, Ma N, Tewari J, Del Torrent CL, Li L, Faust B, Vaidehi N, Matsunami H, Manglik A
Materials Science
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
Small Molecule Drug Discovery
Effect of External Pressure and Quantum State on the Local Magnetization of Germanium Layers: Ab Initio Calculation
Aleksei Vasilievich Goncharov, Chibisov Andrey Nikolaevich
Materials Science
Ionic liquid as an effective green inhibitor for acid corrosion of aluminum composite: experimental and theoretical considerations
Namitha Kedimar, Padmalatha Rao & Suma A. Rao
Materials Science
·Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)
Chandra Mouli R. Madhuranthakam, Sudharsan Pandiyan and Ali Elkamel
Materials Science
Surfactant-Impregnated MOF-Coated Fabric for Antimicrobial Applications
Gregory R. Schwenk, Adam M. Glass, Hai-Feng Ji, Garth D. Ehrlich, Sonia Navas-Martin, Jarosław E. Król, and Donald C. Hall Jr.
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"
Materials Science
Virtual Screening of Soybean Protein Isolate-Binding Phytochemicals and Interaction Characterization
Panhang Liu, Annan Wu, Yi Song and Jing Zhao
Materials Science
Effect of artificial sweetener saccharin on lysozyme aggregation: A combined spectroscopic and in silico approach
Rushali Dudure, Kapil Ganorkar, Vishal Beldar, Sujit Kumar Ghosh, Alok Kumar Panda, Manojkumar Jadhao
Materials Science
Free charge photogeneration in a single component high photovoltaic efficiency organic semiconductor
Michael B. Price, Paul A. Hume, Aleksandra Ilina, Isabella Wagner, Ronnie R. Tamming, Karen E. Thorn, Wanting Jiao, Alison Goldingay, Patrick J. Conaghan, Girish Lakhwani, Nathaniel J. L. K. Davis, Yifan Wang, Peiyao Xue, Heng Lu, Kai Chen, Xiaowei Zhan &
Materials Science
Estimation of Drug-Target Residence Time by Targeted Molecular Dynamics Simulations
Sonia Ziada, Julien Diharce, Eric Raimbaud, Samia Aci-Sèche, Pierre Ducrot, and Pascal Bonnet