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Flexible effective fragment QM/MM method: Validation through the challenging tests

  1. Author:
    Nemukhin, A. V.
    Grigorenko, B. L.
    Topol, I. A.
    Burt, S. K.

  2. Author Address

    Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia NCI, SAIC Frederick, Adv Biomed Comp Ctr, Frederick, MD 21702 USA Topol IA Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia
    1. Year: 2003
  2. Journal: Journal of Computational Chemistry
    1. 24
    2. 12
    3. Pages: 1410-1420
  4. Type of Article: Article
  1. Abstract:

    A new version of the QM/MM method, which is based on the effective fragment potential (EFP) methodology [Gordon, M. et al., J Phys Chem A 2001, 105, 293] but allows flexible fragments, is verified through calculations of model molecular systems suggested by different authors as challenging tests for QM/MM approaches. For each example, the results of QM/MM calculations for a partitioned system are compared to the results of an all-electron ab initio quantum chemical study of the entire system. In each case we were able to achieve approximately similar or better accuracy of the QM/MM results compared to those described in original publications. In all calculations we kept the same set of parameters of our QM/MM scheme. A new test example is considered when calculating the potential of internal rotation in the histidine dipeptide around the C-alpha-C-beta side chain bond. (C) 2003 Wiley Periodicals, Inc.

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