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Journal of Chemical Information and Modeling|January 25, 2020
ReaxFF Study of Ethanol Oxidation in O2/N2 and O2/CO2 Environments at High TemperaturesSarah Arvelos, Carla Eponina HoriJournal of Chemical Information and Modeling|January 28, 2020
Identification of a Potential Zika Virus Inhibitor Targeting NS5 Methyltransferase Using Virtual Screening and Molecular Dynamics SimulationsFelipe R S Santos, William G Lima, Eduardo H B Maia, et al.Journal of Chemical Information and Modeling|February 28, 2020
Theoretical Evaluation of the Molecular Inclusion Process between Chlordecone and Cyclodextrins: A New Method for Mitigating the Basis Set Superposition Error in the Case of an Implicit Solvation ModelJuan José Gamboa-Carballo, Anthuan Ferino-Pérez, Vijay Kumar Rana, et al.Journal of Chemical Information and Modeling|February 28, 2020
When Does the IC50 Accurately Assess the Blocking Potency of a Drug?Julio Gomis-Tena, Brandon M Brown, Jordi Cano, et al.Journal of Chemical Information and Modeling|February 14, 2019
Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed NetworkJunchao Xia, William Flynn, Emilio Gallicchio, et al.Journal of Chemical Information and Modeling|October 26, 2020
Guiding Conventional Protein-Ligand Docking Software with Convolutional Neural NetworksHuaipan Jiang, Mengran Fan, Jian Wang, et al.Journal of Chemical Information and Modeling|October 29, 2020
ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand DiscoveryJohn J Irwin, Khanh G Tang, Jennifer Young, et al.Journal of Chemical Information and Modeling|July 9, 2021
Mechanistic Insights into the P450 TleB-Catalyzed Unusual Intramolecular C-N Bond Formation Involved in the Biosynthesis of Indolactam VJingjing Wei, Yongjun LiuJournal of Chemical Information and Modeling|July 15, 2021
In Silico Evolution of High-Performing Metal Organic Frameworks for Methane AdsorptionNicole Beauregard, Maryam Pardakhti, Ranjan SrivastavaJournal of Chemical Information and Modeling|July 15, 2021
Sparse Topological Pharmacophore Graphs for Interpretable Scaffold HoppingHiroshi Nakano, Tomoyuki Miyao, Jasial Swarit, et al.Pageof 909