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Journal of Chemical Information and Modeling|March 4, 2021
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization SeriesRichard S Hong, Alessandra Mattei, Ahmad Y Sheikh, et al.Journal of Chemical Information and Modeling|March 8, 2021
Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl CyclaseMaria G Khrenova, Anna M Kulakova, Alexander V NemukhinJournal of Chemical Information and Modeling|December 21, 2021
Molecular Dynamics Studies on the Bacterial Membrane Pore Formation by Small Molecule Antimicrobial AgentsFelsis Angelene Daison, Nitheeshkumar Kumar, Siranjeevi Balakrishnan, et al.Journal of Chemical Information and Modeling|December 21, 2021
Sdfconf: A Novel, Flexible, and Robust Molecular Data Management ToolSakari T Lätti, Sanna Niinivehmas, Olli T PentikäinenJournal of Chemical Information and Modeling|November 18, 2021
Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening MethodsIlenia Giangreco, Abhik Mukhopadhyay, Jason C ColeJournal of Chemical Information and Modeling|August 21, 2019
Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type IndependenceWanlei Wei, Candide Champion, Zhaomin Liu, et al.Journal of Chemical Information and Modeling|August 20, 2019
MasterMSM: A Package for Constructing Master Equation Models of Molecular DynamicsDavid de Sancho, Anne AguirreJournal of Chemical Information and Modeling|August 22, 2019
Prediction and Experimental Confirmation of Novel Peripheral Cannabinoid-1 Receptor AntagonistsShayma El-Atawneh, Shira Hirsch, Rivka Hadar, et al.Journal of Chemical Information and Modeling|September 12, 2019
SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical InterfacesDenys E S Santos, Frederico J S Pontes, Roberto D Lins, et al.Journal of Chemical Information and Modeling|August 21, 2019
Toward Understanding the Impact of Dimerization Interfaces in Angiotensin II Type 1 ReceptorIsmail Erol, Bunyemin Cosut, Serdar DurdagiPageof 909