PROTEIN-LIGAND DOCKING STRUCTURE PREDICTION METHOD USING QUANTUM MECHANICS CALCULATION AND SOLVATION EFFECT

摘要

The present invention relates to a method for predicting a protein-ligand docking structure using quantum mechanical calculation and the solvation effect. More particularly, the present invention relates to a docking protocol based on quantum mechanics/molecular dynamics calculations using atomic charges existing in a quantum mechanical domain derived from quantum mechanics calculations under an implicit solvent model environment. According to the present invention, more precise modeling is possible compared to exiting docking methods, by using the atomic charge in the quantum mechanical region derived from consideration of the solvation effect in the quantum mechanical calculation.;COPYRIGHT KIPO 2019