Molecular dynamics study of taxadiene synthase catalysis. - Andrés M. Escorcia; Jeaphianne P. M. van Rijn; Gui-Juan Cheng; Patrick Schrepfer; Thomas B. Brück; Walter Thiel (J. Comput. Chem., 2018)

QM/MM study of the taxadiene synthase mechanism. - Jeaphianne P. M. van Rijn; Andrés M. Escorcia; Walter Thiel (J. Comput. Chem., 2019)

Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins. - Erix Wiliam Hernández-Rodríguez; Andrés M. Escorcia; Marc van der Kamp; Ana Lilian Montero-Alejo; Julio Caballero (J. Comput. Chem., 2020)

Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations. - Metehan Ilter; Andrés M. Escorcia; Eric Schulze-Niemand; Michael Naumann; Matthias Stein (J. Chem. Inf. Model., 2025)