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  • Chem Sci Trans., 2013, 2(3),  pp 1035-1041  

    DOI:10.7598/cst2013.435

    Research Article

    Geometry Optimization and Stability of Hydrated Trialanine: FMO/EFP Study

  • M. RAMEGOWDA
  • Research Centre, Post-Graduate Department of Physics, Government College (Autonomous), Mandya-571401, India
  • Abstract

    The fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFP), denoted by FMO/EFP, was developed and applied to polypeptides solvated in water. The structures of neutral and zwitterionic trialanine immersed in water layers of 3.0, 3.5, 4.0, 4.5 and 5.0 Å were investigated by performing FMO/EFP geometry optimizations at the RHF/cc-pVDZ level of theory. Using the optimized geometries, the relative stability of the hydrated zwitterionic and neutral structures is discussed structurally and in terms of energetics at the second-order Møller–Plesset theory (MP2)/cc-pVDZ level.

    Keywords

    FMO, EFP, RHF, MP2, Trialanine, cc-pVDZ

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