Three-dimensional quantitative structure-selectivity relationships analysis guided rational design of a highly selective ligan for the cannabiniod receptor 2 Posted on September 8, 2015December 13, 2024 by Anonymous
PrimeX and the Schrödinger computational chemistry suite of programs Posted on September 8, 2015December 13, 2024 by Anonymous
Hole filling and library optimization: Application to commercially available fragment libraries Posted on September 8, 2015December 13, 2024 by Anonymous
Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory Posted on September 8, 2015December 13, 2024 by Anonymous
DFT Study on the Catalytic Reactivity of a Functional Model Complex for Intradiol-Cleaving Dioxygenases Posted on September 8, 2015December 13, 2024 by Anonymous
Prediction of 57 Fe M’ssbauer Parameters by Density Functional Theory: A Benchmark Study Posted on September 8, 2015January 23, 2025 by Anonymous
Unexpected Cleavage of 2-Azido-2-(hydroxymethyl)oxetanes: Conformation Determines Reaction Pathway- Posted on September 8, 2015December 13, 2024 by Anonymous
Elucidating the Ionomer-Electrified Metal Interface Posted on September 8, 2015December 13, 2024 by Anonymous
Predicting Solvent Stability in Aprotic Electrolyte -Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2–) Posted on September 8, 2015December 13, 2024 by Anonymous
Synthesis, Activity, and Pharmacophore Development for Isatin-‘-thiosemicarbazones with Selective Activity toward Multidrug-Resistant Cells Posted on September 8, 2015December 13, 2024 by Anonymous
Overcoming Undesirable hERG Potency of Chemokine Receptor Antagonists Using Baseline Lipophilicity Relationships Posted on September 8, 2015December 13, 2024 by Anonymous
Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters Posted on September 8, 2015December 13, 2024 by Anonymous