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Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations

Érica Cristina Moreno Nascimento, Mónica Oliva, Katarzyna Swiderek, João B. L. Martins, Juan Andrés. Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations. Journal of Chemical Information and Computer Sciences, 57(4):958-976, 2017. [doi]

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