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:
Feb. 06, 2024
Filed:
Mar. 06, 2020
Shenzhen Jingtai Technology Co., Ltd., Guangdong, CN;
Xiao Wan, Guangdong, CN;
Mingjun Yang, Guangdong, CN;
Li Ouyang, Guangdong, CN;
Guangxu Sun, Guangdong, CN;
Yang Liu, Guangdong, CN;
Jian Ma, Guangdong, CN;
Shuhao Wen, Guangdong, CN;
Lipeng Lai, Guangdong, CN;
SHENZHEN JINGTAI TECHNOLOGY CO., LTD., Guangdong, CN;
Abstract
A potential energy surface scanning method and system for the analysis of molecular conformational space includes: judge whether the molecule has adjacent dihedral angles. If there are adjacent dihedral angles, judge whether the adjacent dihedral angles are coupled by QM calculations. If they are judged not to be coupled, then perform one-dimensional potential energy scanning. If judged to be coupled, then perform MM coupling judgment. If the MM calculations determine that the adjacent dihedral angles are not coupled, a one-dimensional potential energy surface scan is performed. If the MM calculation judges that the adjacent dihedral angles are coupled, calculate the coverage of the extreme points on the two-dimensional potential energy surface by the combination of extreme points obtained by scanning the individual one-dimensional potential energy surfaces of the two dihedral angles according to the MM scanning result. If the coverage is good, then perform one-dimensional potential energy surface scanning.