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 Batista Lopes Martins; Juan Andrés (J. Chem. Inf. Model., 2017)

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase. - Érica C. M. Nascimento; Mónica Oliva; Juan Andrés (J. Comput. Aided Mol. Des., 2018)