System of binding structure for polymer molecule
US8145432B2 · kind B2 · utility
Assignee
Inventor
Key dates
| Filing date | Jan 24, 2007 |
| Grant date | Mar 27, 2012 |
| Priority date | — |
| Expiry date | Jan 27, 2031 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B15/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A simulation system that increases a polymer molecule binding prediction speed on a parallel and distributed computer system is provided. The simulation system determines a decomposition width that decomposes a search region of polymer molecule by means of translational operation and rotational operation and the number of searches in the decomposed regions into which the search region is decomposed, determines the number of decomposed regions into which the search region is decomposed, determines the number of computing units to which the decomposed regions are to be allocated, allocates the decomposed regions to the respective computing units, determines search points within the decomposed regions, transmits data of the search points to a computing unit that computes the binding energy and the energy gradient vector, performs communication control that receives data associated with the binding energy and the energy gradient vector from the computing unit, and determines the local minimum value of the binding energy in the decomposed region and the minimum value in the search region, thereby making it possible to determine the convergence of the binding energy.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.