Edward D Harder

US Patent:

20030014231, Jan 16, 2003

Filed:

Apr 25, 2002

Appl. No.:

10/131183

Inventors:

Ruhong Zhou - Fort Lee NJ, US
Bruce Berne - Irvington NY, US
Edward Harder - New York NY, US
Huafeng Xu - Cranbury NJ, US

Assignee:

International Business Machines Corporation - Armonk NY

International Classification:

G06G007/48

US Classification:

703/011000

Abstract:

A system and method for molecular dynamic simulation includes a database for storing data pertaining to at least one biomolecular system, a memory device for storing instructions for performing at least one algorithm having an electrostatic interaction calculating function and a multiple time step function, and subdividing forces on a basis of distance over which the forces act, and a processor for processing the data by executing the instructions in order to propagate the biomolecular system from a first set of coordinates to a second set of coordinates. The system and method significantly speed up the molecular dynamics simulation of biomolecular systems in which there are long-range and short-range electrostatic interactions and in which there are fast and slow motions, and make practicable the simulation of large protein solutions and thus, can be used to simulate protein folding and the binding of substrates to protein molecules.