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공공누리This item is licensed Korea Open Government License

Title
Potential of Mean Force Simulation by Pulling a DNA Aptamer in Complex with Thrombin
Author(s)
ChangwonYang,김은애
Publication Year
2012-10-31
Abstract
Thrombinbindingaptamter(TBA-15)isa15-merguanine-richoligonucleotide.ThisDNAapamerspecifically
bindstothethrombinproteininvolvedinbloodcoagulation.Usingextensiveumbrellasamplingmolecular
dynamicssimulationmethodatallatomlevel,weinvestigatedthepotentialofmeanforce(PMF)uponpulling
theDNAaptamerfromthebindingmodeofaptamer/thrombincomplex.Fromthiscalculation,thefreeenergy
costforafulldissociationofthisaptamer/proteincomplexis17kcal/mol,indicatingasubstantialbinding
affinityofTBA-15.Interestingly,thisPMFrevealsnoticeableplateauregionsalongthepullingcoordinate.
Possiblestructuralchangesofthiscomplexintheplateauwereinvestigatedindetails.
Keyword
TBA-15; Thrombinbindingaptamer; Umbrallasampling; Potentialofmeanforce
Journal Title
BulletinoftheKoreanChemicalSociety
Citation Volume
33
ISSN
0253-2964
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14049
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=JAKO201236135722954
Fulltext
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