A Radical Correction for Inter Fragment Interaction Energy (IFIE) between Fragments Sharing Bond Detached Atom (BDA)

DOI Web Site 2 Citations 11 References Open Access
  • Nakano Tatsuya
    Division of Medicinal Safety Science, National Institute of Health Sciences
  • Mochidzuki Yuji
    Department of Chemistry and Research Center for Smart Molecules, Faculty of Science,Rikkyo University Institute of Industrial Science, The University of Tokyo
  • Fukuzawa Kaori
    Institute of Industrial Science, The University of Tokyo School of Pharmacy and Pharmaceutical Sciences, Hoshi University
  • Okiyama Yoshio
    Division of Medicinal Safety Science, National Institute of Health Sciences
  • Watanabe Chiduru
    RIKEN Center for Biosystems Dynamics Research

Bibliographic Information

Other Title
  • Bond detached atom (BDA)を共有しているフラグメント間の相互作用エネルギーの補正に関する試みII：ラジカル開裂補正

Abstract

Recently, the fragment molecular orbital (FMO) method has attracted considerable attention as an electronic structure calculation scheme applicable to macromolecular systems. As a major advantage, the lists of inter fragment interaction energies (IFIEs) are straightforwardly obtained from the FMO calculations. It has been well recognized that the IFIE-based analyses are useful to grasp the nature of interactions in the given target system in practical applications. However, there exists a severe limitation that the values of IFIE between covalently bonded fragments takes an abnormally large value (about -15.2 hartree) due to the fragmentation at the so-called bond detached atom technique, and this should degrade the usability of FMO calculations in several cases. In our pervious paper (J. Comput. Aided Chem. 18, 143 (2017)), we examined a correction method to solve this problem, based on the fictitious dissociation processes. In this paper, we propose a more realistic model with radical dissociation correction scheme.

Journal

  • Journal of Computer Aided Chemistry

    Journal of Computer Aided Chemistry 20 (0), 1-6, 2019

    Division of Chemical Information and Computer Sciences The Chemical Society of Japan

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