Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Free Energy and Hydration Free Energy of N-acetyl-N'-methylalaninamide

  • Young Kee Kang (Department of Chemistry, Chungbuk National University) ;
  • Mu Shik Jhon (Department of Chemistry, and Center for Moleculat Science, Korea Advanced Institute of Science and Technology)
  • Published : 1991.10.20
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Abstract

The changes in the free energy and hydration free energy of N-acetyl-N'-methylalaninamide in the unhydrated and hydrated states were calculated with ECEPP/2 and the hydration shell model. The configurational entropy change of each conformation in both states were computed by a harmonic method. To understand the hydration structure of each hydrated conformation, the hydration-shell coordination numbers of functional. groups of the molecule were estimated from water-accessible volumes, and the contributions of water-accessible volume and polarization of each group to the hydration free energy were analyzed. The results show a reasonable agreement with those of recent theoretical studies and experiments.

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