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)

Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3′-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies. - Agnieszka Krzeminska; Katarzyna Swiderek (J. Chem. Inf. Model., 2019)

Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides. - Miquel A. Galmés; Katarzyna Swiderek; Vicent Moliner (J. Chem. Inf. Model., 2021)