Ab initio calculations for exploring hydration patterns of adenine
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, HT | - |
dc.date.accessioned | 2023-12-11T11:00:32Z | - |
dc.date.available | 2023-12-11T11:00:32Z | - |
dc.date.issued | 2004-03-19 | - |
dc.identifier.issn | 0166-1280 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/kumoh/handle/2020.sw.kumoh/22601 | - |
dc.description.abstract | Density functional theory (DFT) has been used to optimize the hydrated structures of adenine. The systematic investigation in the hydration process of adenine is performed. The optimized geometries and hydration energies in the adenine-(H2O)(1 - 4) have been obtained by ab initio calculations at B3LYP/6-311++G(d, p) level. Adenine-(H2O)(1 - 2) complexes are mostly optimized to the structure of planar geometry. The optimized structures of adenine-(H2O)(3 - 4) Complexes are mixed with planar and non-planar geometries. The hydration energies of adenine show that the hydration process of adenine is competed by two ways within a 8 kcal/mol energy difference. (C) 2004 Elsevier B.V. All rights reserved. | - |
dc.format.extent | 6 | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | Ab initio calculations for exploring hydration patterns of adenine | - |
dc.type | Article | - |
dc.publisher.location | 네델란드 | - |
dc.identifier.doi | 10.1016/j.theochem.2003.12.006 | - |
dc.identifier.wosid | 000220269000016 | - |
dc.identifier.bibliographicCitation | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, v.673, no.1-3, pp 121 - 126 | - |
dc.citation.title | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | - |
dc.citation.volume | 673 | - |
dc.citation.number | 1-3 | - |
dc.citation.startPage | 121 | - |
dc.citation.endPage | 126 | - |
dc.type.docType | Article | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.subject.keywordPlus | DOUBLE-RESONANCE SPECTROSCOPY | - |
dc.subject.keywordPlus | NUCLEIC-ACID BASES | - |
dc.subject.keywordPlus | WATER CLUSTERS | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | VIBRATIONS | - |
dc.subject.keywordPlus | MOLECULES | - |
dc.subject.keywordPlus | PHENOL | - |
dc.subject.keywordPlus | RECOGNITION | - |
dc.subject.keywordPlus | THYMINE | - |
dc.subject.keywordPlus | URACIL | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | DNA bases | - |
dc.subject.keywordAuthor | adenine-water complex | - |
dc.subject.keywordAuthor | hydration | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
350-27, Gumi-daero, Gumi-si, Gyeongsangbuk-do, Republic of Korea (39253)054-478-7170
COPYRIGHT 2020 Kumoh University All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.