A MOLECULAR DOCKING SIMULATION METHOD AND ITS APPARATUS

摘要

PURPOSE: A molecule docking simulation method and a device parallely calculating elementary quantum of electricity and van der waals force are provided to paralley calculate elementary quantum of electricity and van der waals force between atom about receptor and ligand thereby accomplishing stable bond. CONSTITUTION: A serializer(11) connects the spatial information of a ligand molecule and a receptor molecule. The first and the second GPU(Graphic Processing Unit) memory stores serialized receptor and ligand molecule information in allocated virtual memory. The first GPU uses the serialized receptor and ligand molecule information and calculates elementary quantum of electricity. The second GPU uses the serialized receptor and ligand molecule information and calculates van der Waales force. A docking simulator(13) combines the elementary quantum of electricity and the der Waales force and performs docking simulation.