Listar por autoría "683e82a9-e7d0-4b92-a819-3bbf7f34824d"
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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
Nascimento, Érica C. M.; Oliva, Mónica; Świderek, Katarzyna; Martins, João B. L.; Andres, Juan American Chemical Society (2017-04)In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ... -
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase
Nascimento, Érica C. M.; Oliva, Mónica; Andres, Juan Springer Nature (2018-03)In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics ... -
New insight into the spectroscopy of LaH by ab-initio methods
Assaf, Joumana; Assaf, Rima; Nascimento, Érica C. M. Elsevier (2021-07-10)By ab-initio methods, the spectroscopy of lanthanum hydride molecule LaH is predicted and the states involved in all the observed band systems are assigned. So, 34 low - lying 1,3Λ(±) states located below 31400 cm−1 are ...