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Vögele, et al. J. Chem. Theory Comput., 2023, 19(22), 8414–8422- Publication
- Jan 18, 2024
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Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation
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Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic Mechanism
Haufe, et al. ACS Chem. Neurosci, 2023- Publication
- Dec 13, 2023
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
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Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Dilek Coskun, et al. Journal of Chemical Theory and Computation, 2022, 18(12), 7193-7204- Publication
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Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
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