Two-center-multipole expansion method: application to macromolecular systems.
We propose a theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an alternative to the well-known fast multipole method. Its efficiency, accuracy, and applicability to macromolecular systems is analyzed and discussed in detail.
Solov'yov
Ilia A
IA
Frankfurt Institute for Advanced Studies, Max von Laue Strasse 1, Frankfurt am Main, Germany. ilia@fias.uni-frankfurt.de
Yakubovich
Alexander V
AV
Solov'yov
Andrey V
AV
Greiner
Walter
W
D000465:Algorithms; D000818:Animals; D003198:Computer Simulation; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010179:Pancreas / Q000201:enzymology*; D011487:Protein Conformation; D013552:Swine; D014357:Trypsin / Q000737:chemistry* / Q000648:ultrastructure*; D014361:Trypsin Inhibitors / Q000737:chemistry*
D046911:Macromolecular Substances; D014361:Trypsin Inhibitors; D014357:Trypsin