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Journal of Computational Chemistry|October 24, 2002
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationAraz Jakalian, David B Jack, Christopher I BaylyJournal of Chemical Information and Modeling|January 24, 2007
Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter spaceMarwen Naïm, Sathesh Bhat, Kathryn N Rankin, et al.Chemmedchem|October 28, 2010
Development of specific "drug-like property" rules for carboxylate-containing oral drug candidatesAlexander Böcker, Pierre R Bonneau, Oliver Hucke, et al.Chemmedchem|March 2, 2011
Revealing atropisomer axial chirality in drug discoverySteven R LaPlante, Paul J Edwards, Lee D Fader, et al.Journal of Chemical Information and Modeling|February 10, 2007
Evaluating virtual screening methods: good and bad metrics for the "early recognition" problemJean-François Truchon, Christopher I BaylyJournal of Chemical Information and Modeling|July 25, 2006
GLARE: a new approach for filtering large reagent lists in combinatorial library design using product propertiesJean-François Truchon, Christopher I BaylyJournal of Medicinal Chemistry|October 23, 2013
Ligand bioactive conformation plays a critical role in the design of drugs that target the hepatitis C virus NS3 proteaseSteven R LaPlante, Herbert Nar, Christopher T Lemke, et al.Journal of Chemical Theory and Computation|July 30, 2025
Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped WatersSwapnil Wagle, Christopher I Bayly, David L MobleyBioorganic & Medicinal Chemistry Letters|January 14, 2009
Investigation on the role of the tetrazole in the binding of thiotetrazolylacetanilides with HIV-1 wild type and K103N/Y181C double mutant reverse transcriptasesAlexandre Gagnon, Serge Landry, René Coulombe, et al.Journal of Chemical Information and Modeling|February 12, 2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic AcidVictoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, et al.Pageof 7