Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate Hydrolysis by Human Aspartoacylase. - Ekaterina D. Kots; Sofya V. Lushchekina; Sergey D. Varfolomeev; Alexander V. Nemukhin (J. Chem. Inf. Model., 2017)

Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase. - Ekaterina D. Kots; Maria G. Khrenova; Alexander V. Nemukhin (J. Chem. Inf. Model., 2019)

Online Boosted Gaussian Learners for In-Situ Detection and Characterization of Protein Folding States in Molecular Dynamics Simulations. - Harshita Sahni; Hector Carrillo-Cabada; Ekaterina D. Kots; Silvina Caíno-Lores; Jack Marquez; Ewa Deelman; Michel A. Cuendet; Harel Weinstein; Michela Taufer; Trilce Estrada (e-Science, 2023)

Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables. - Silvina Caíno-Lores; Michel A. Cuendet; Jack Marquez; Ekaterina D. Kots; Trilce Estrada; Ewa Deelman; Harel Weinstein; Michela Taufer (PASC, 2023)