Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands. - Stefano Costanzi; Irina G. Tikhonova; T. Kendall Harden; Kenneth A. Jacobson (J. Comput. Aided Mol. Des., 2009)

Addressing Selective Polypharmacology of Antipsychotic Drugs Targeting the Bioaminergic Receptors through Receptor Dynamic Conformational Ensembles. - Balaji Selvam; Simon L. Porter; Irina G. Tikhonova (J. Chem. Inf. Model., 2013)

Steered molecular dynamics simulations reveal critical residues for (un)binding of substrates, inhibitors and a product to the malarial M1 aminopeptidase. - Daniel S. Moore; Conor Brines; Heather Jewhurst; John P. Dalton; Irina G. Tikhonova (PLoS Comput. Biol., 2018)

Intermolecular Interactions in G Protein-Coupled Receptor Allosteric Sites at the Membrane Interface from Molecular Dynamics Simulations and Quantum Chemical Calculations. - Tianyi Ding; Dmitry Karlov; Almudena Pino-Ángeles; Irina G. Tikhonova (J. Chem. Inf. Model., 2022)