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Journal of Chemical Information and Modeling|August 4, 2021
Pharmacophore Model for SARS-CoV-2 3CLpro Small-Molecule Inhibitors and in Vitro Experimental Validation of Computationally Screened InhibitorsEnrico Glaab, Ganesh Babu Manoharan, Daniel AbankwaJournal of Chemical Information and Modeling|August 22, 2022
Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial ActivityPaptawan Thongdee, Chayanin Hanwarinroj, Bongkochawan Pakamwong, et al.Journal of Chemical Information and Modeling|May 17, 2021
Cyclic Peptides as Protein Kinase Inhibitors: Structure-Activity Relationship and Molecular ModelingMichel F Sanner, Khalid Zoghebi, Samara Hanna, et al.Journal of Chemical Information and Modeling|August 10, 2022
Catalytic Mechanism of ATP Hydrolysis in the ATPase Domain of Human DNA Topoisomerase IIαMitja Ogrizek, Matej Janežič, Katja Valjavec, et al.Journal of Chemical Information and Modeling|August 2, 2022
Preserving the Integrity of Empirical Force FieldsAsuka A Orr, Suliman Sharif, Junmei Wang, et al.Journal of Chemical Information and Modeling|August 3, 2022
Stable Cavitation Interferes with Aβ16-22 OligomerizationViet Hoang Man, Xibing He, Junmei WangJournal of Chemical Information and Modeling|August 3, 2022
Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase InhibitorsDušan Petrović, James S Scott, Michael S Bodnarchuk, et al.Journal of Chemical Information and Modeling|August 4, 2022
Molecular Dynamics Simulations of Adsorption of SARS-CoV-2 Spike Protein on Polystyrene SurfaceMehdi Sahihi, Jordi FaraudoJournal of Chemical Information and Modeling|August 16, 2022
Accurate Binding Free Energy Method from End-State MD SimulationsEbru Akkus, Omer Tayfuroglu, Muslum Yildiz, et al.Journal of Chemical Information and Modeling|August 16, 2022
PROST: AlphaFold2-aware Sequence-Based Predictor to Estimate Protein Stability Changes upon Missense MutationsShahid Iqbal, Fang Ge, Fuyi Li, et al.Pageof 909