The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Aug. 22, 2006
Filed:
Apr. 25, 2002
Ruhong Zhou, Fort Lee, NJ (US);
Bruce J. Berne, Irvington, NY (US);
Edward Harder, New York, NY (US);
Huafeng Xu, Cranbury, NJ (US);
Ruhong Zhou, Fort Lee, NJ (US);
Bruce J. Berne, Irvington, NY (US);
Edward Harder, New York, NY (US);
Huafeng Xu, Cranbury, NJ (US);
International Business Machines Corporation, Armonk, NY (US);
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.