Large-Scale Prediction of the ARS Family Inhibitors of the Oncogenic KRASG12C Mutant. - Anna M. Kulakova; Anna V. Popinako; Maria G. Khrenova (LSSC, 2019)

Light-Induced Change of Arginine Conformation Modulates the Rate of Adenosine Triphosphate to Cyclic Adenosine Monophosphate Conversion in the Optogenetic System Containing Photoactivated Adenylyl Cyclase. - Maria G. Khrenova; Anna M. Kulakova; Alexander V. Nemukhin (J. Chem. Inf. Model., 2021)

Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta: A Combined QM/MM MD and Electron Density Study. - Tatiana I. Mulashkina; Anna M. Kulakova; Maria G. Khrenova (J. Chem. Inf. Model., 2024)

Enzymatic P-O Bond Cleavage: Criteria of Dissociative and Associative Mechanisms. - Tatiana I. Mulashkina; Anna M. Kulakova; Maria G. Khrenova (J. Chem. Inf. Model., 2025)