Bulletin of the Korean Chemical Society

  • 제12권5호
  • /
  • Pages.495-499
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  • 1991
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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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)
  • 발행 : 1991.10.20
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초록

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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피인용 문헌

  1. Conformational study on trans‐ and cis‐N‐acetyl‐N′‐methylamides of Pro‐Xaa dipeptides vol.42, pp.6, 1991, https://doi.org/10.1111/j.1399-3011.1993.tb00359.x