DC Field | Value | Language |
---|---|---|
dc.contributor.author | Y. K. Kang | ko |
dc.contributor.author | Mu-Shik Jhon | ko |
dc.date.accessioned | 2013-02-25T12:58:13Z | - |
dc.date.available | 2013-02-25T12:58:13Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1991 | - |
dc.identifier.citation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.12, no.5, pp.495 - 499 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | http://hdl.handle.net/10203/62350 | - |
dc.description.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. | - |
dc.language | English | - |
dc.publisher | Korean Chemical Soc | - |
dc.subject | OCCURRING AMINO-ACIDS | - |
dc.subject | SOLUTE MOLECULES | - |
dc.subject | SHELL-MODEL | - |
dc.subject | MONTE-CARLO | - |
dc.subject | CONFORMATIONAL STABILITY | - |
dc.subject | COMPUTER-SIMULATION | - |
dc.subject | ORGANIC-MOLECULES | - |
dc.subject | ALANINE DIPEPTIDE | - |
dc.subject | AQUEOUS-SOLUTION | - |
dc.subject | ALA DIPEPTIDE | - |
dc.title | Free Energy and Hydration Free Energy of Ac-Ala-NHMe | - |
dc.type | Article | - |
dc.identifier.wosid | A1991GP60400013 | - |
dc.type.rims | ART | - |
dc.citation.volume | 12 | - |
dc.citation.issue | 5 | - |
dc.citation.beginningpage | 495 | - |
dc.citation.endingpage | 499 | - |
dc.citation.publicationname | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.contributor.nonIdAuthor | Y. K. Kang | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | OCCURRING AMINO-ACIDS | - |
dc.subject.keywordPlus | SOLUTE MOLECULES | - |
dc.subject.keywordPlus | SHELL-MODEL | - |
dc.subject.keywordPlus | MONTE-CARLO | - |
dc.subject.keywordPlus | CONFORMATIONAL STABILITY | - |
dc.subject.keywordPlus | COMPUTER-SIMULATION | - |
dc.subject.keywordPlus | ORGANIC-MOLECULES | - |
dc.subject.keywordPlus | ALANINE DIPEPTIDE | - |
dc.subject.keywordPlus | AQUEOUS-SOLUTION | - |
dc.subject.keywordPlus | ALA DIPEPTIDE | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.