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.
Frankfurt Institute for Advanced Studies, Max von Laue Strasse 1, Frankfurt am Main, Germany. ilia@fias.uni-frankfurt.de
Ilia A
IA
Solov'yov
Alexander V
AV
Yakubovich
Andrey V
AV
Solov'yov
Walter
W
Greiner
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