Tarolli, Sundheim, Covell & Tummino LLP
Interaction energy calculation system, method, and program
A system computes the interaction energy between a plurality of fragments in a calculation object substance according to the fragment molecular orbital method. The energy of each fragment, the two-body interaction energy of each dimer including two fragments, and the three-body interaction energy of each trimer including three fragments are calculated. The two-body interaction energy of each dimer is corrected by adding, to the two-body interaction energy of the dimer, the contribution of the dimer in the three-body interaction energy of the trimer that includes the dimer.
MIZUHO INFORMATION & RESEARCH INSTITUTE, INC. RIKKYO GAKUIN JAPAN AS REPRESENTED BY DIRECTOR GENERAL OF NATIONAL INSTITUTE OF HEALTH SCIENCES
G G G
G16C G01N G01N
inventional inventional additional
Yuji Kaori Tatsuya
Mochizuki Fukuzawa Nakano