Free Energy and Hydration Free Energy of Ac-Ala-NHMe

Cited 1 time in webofscience Cited 0 time in scopus
  • Hit : 323
  • Download : 0
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.
Publisher
Korean Chemical Soc
Issue Date
1991
Language
English
Article Type
Article
Keywords

OCCURRING AMINO-ACIDS; SOLUTE MOLECULES; SHELL-MODEL; MONTE-CARLO; CONFORMATIONAL STABILITY; COMPUTER-SIMULATION; ORGANIC-MOLECULES; ALANINE DIPEPTIDE; AQUEOUS-SOLUTION; ALA DIPEPTIDE

Citation

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.12, no.5, pp.495 - 499

ISSN
0253-2964
URI
http://hdl.handle.net/10203/62350
Appears in Collection
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 1 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0