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Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations

Jacopo Sgrignani, Claudia Bonaccini, Giovanni Grazioso, Matteo Chioccioli, Andrea Cavalli, Paola Gratteri. Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations. Journal of Computational Chemistry, 30(15):2443-2454, 2009. [doi]

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