Laboratory of Parallel Computing and Information Technology

Objects: influenza virus neuraminidase, SARS-CoV-2 major protease, M1-M5 muscarinic acetylcholine receptors, nuclear receptors. Main steps: data collection, modeling of the complex set, molecular dynamics simulation, calculation of energetic parameters using MMPBSA/MMGBSA, calculation of physicochemical properties of ligands, creation of target prediction equations using linear regression or neural networks.