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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 11
BKCSDE 33(11)
November 20, 2012

Title	Potential of Mean Force Simulation by Pulling a DNA Aptamer in Complex with Thrombin
Author	Changwon Yang, Eunae Kim, Youngshang Pak*
Keywords	TBA-15, Thrombin binding aptamer, Umbralla sampling, Potential of mean force
Abstract	Thrombin binding aptamter (TBA-15) is a 15-mer guanine-rich oligonucleotide. This DNA apamer specifically binds to the thrombin protein involved in blood coagulation. Using extensive umbrella sampling molecular dynamics simulation method at all atom level, we investigated the potential of mean force (PMF) upon pulling the DNA aptamer from the binding mode of aptamer/thrombin complex. From this calculation, the free energy cost for a full dissociation of this aptamer/protein complex is 17 kcal/mol, indicating a substantial binding affinity of TBA-15. Interestingly, this PMF reveals noticeable plateau regions along the pulling coordinate. Possible structural changes of this complex in the plateau were investigated in details.
Page	3597 - 3600
Full Text	PDF

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