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Journal of Chemical Information and Modeling|October 26, 2020
Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble AnalysisTod D Romo, Alan Grossfield, Andrea G MarkelzJournal of Chemical Information and Modeling|October 26, 2020
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic PropertiesMaho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, et al.Journal of Chemical Information and Modeling|November 11, 2020
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain ControlDragos Horvath, Gilles Marcou, Alexandre VarnekJournal of Chemical Information and Modeling|November 11, 2020
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main ProteaseHelen M Deeks, Rebecca K Walters, Jonathan Barnoud, et al.Journal of Chemical Information and Modeling|December 11, 2020
Alkaline Phosphatases: in Silico Study on the Catalytic Effect of Conserved Active Site Residues Using Human Placental Alkaline Phosphatase (PLAP) As a Model ProteinGabriela L BoroskyJournal of Chemical Information and Modeling|November 30, 2020
Target-Specific Drug Design Method Combining Deep Learning and Water PharmacophoreMinsup Kim, Kichul Park, Wonsang Kim, et al.Journal of Chemical Information and Modeling|December 2, 2020
Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug FragmentsShae-Lynn J Lahey, Tu Nguyen Thien Phuc, Christopher N RowleyJournal of Chemical Information and Modeling|December 2, 2020
Ion Binding Properties and Dynamics of the bcl-2 G-Quadruplex Using a Polarizable Force FieldBrian D Ratnasinghe, Alexa M Salsbury, Justin A LemkulJournal of Chemical Information and Modeling|December 2, 2020
Advancing GIST-Based Solvent Functionals through Multiobjective Optimization of Solvent Enthalpy and Entropy Scoring TermsTobias Hüfner-Wulsdorf, Gerhard KlebeJournal of Chemical Information and Modeling|December 3, 2020
Integration of an Inhibitor-like Rule and Structure-based Virtual Screening for the Discovery of Novel Myeloperoxidase InhibitorsIsaac de Araújo Matos, Nivan Bezerra da Costa Júnior, Flavia Carla MeottiPageof 909