Fragment interaction analysis based on local MP2

• DOI: 10.1007/s00214-007-0374-7
• Publication Date: 2007-07-18T11:36:57Z
• Authors: Takeshi Ishikawa; Yuji Mochizuki; Shinji Amari; Tatsuya Nakano; Hiroaki Tokiwa; Shigenori Tanaka; Kiyoshi Tanaka
• Keywords: Fragment molecular orbital; Fragment (logic); Interaction energy; Interaction model

We have developed a fragment interaction analysis based on local MP2 (FILM) in the context of the fragment molecular orbital (FMO) scheme. The primary purpose of this work is to provide a tool for analyzing inter-fragment interaction associated with dispersion interactions in a large molecule such as protein and DNA. Our implementation of local MP2 (LMP2) is based on the algorithm developed by Pulay and Werner. A potential of FILM was demonstrated using the human immunodeficiency virus type 1 protease (HIV-1 PR) complexed with lopinavir (LPV). The total energy, binding affinity, and inter-fragment interaction energy (IFIE) by the FMO method using LMP2 were compared with those obtained by canonical MP2 and the site-specific information in dispersion interaction was obtained. It turned out that the FILM is a useful tool for analyzing the dispersion interaction between an amino acid residue and a specific site of a ligand.