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Importance of Effective Charges in the Analysis of Electron-Conformational Interactions in Peptides

  1. Author:
    Shaitan, K. V.
    Nemukhin, A. V.
    Firsov, D. A.
    Bogdan, T. V.
    Topol, I. A.

  2. Author Address

    Shaitan KV MOSCOW MV LOMONOSOV STATE UNIV MOSCOW 117899 RUSSIA NCI FREDERICK BIOMED SUPERCOMP CTR SAIC FREDERICK, MD 21702 USA
    1. Year: 1997
  2. Journal: Molecular Biology
    1. 31
    2. 1
    3. Pages: 90-97
  4. Type of Article: Article
  1. Abstract:

    Dependences of electron distributions on conformations of model dipeptides and their water and glycerol complexes in ground electronic states are studied by nb initio quantum chemistry methods. The influence of conformational distortions, hydrogen bonding, chemical group substitutions, and electron attachment on the effective atomic charges for a number of dipeptides are analyzed. Various approaches to atomic charge determination are considered. It is shown, that the ESP method of charge calculations is the most conformation-dependent approach and that optimization of the molecular geometry reduces charge variations considerably. [References: 40]

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