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ONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase

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dc.contributor.authorKuno M.
dc.contributor.authorHongkrengkai R.
dc.contributor.authorHannongbua S.
dc.date.accessioned2021-04-05T04:32:20Z
dc.date.available2021-04-05T04:32:20Z
dc.date.issued2006
dc.date.issuedBE2549
dc.description.abstractIntermolecular interactions between ethanol and ethylene forming H⋯π complex systems were investigated using B3LYP, MP2 and ONIOM methods with a 6-31G(d,p) basis set. All binding energies were corrected using the counterpoise method of Boys-Bernardi approach. The ONIOM-BSSE scheme was used for the binding energy calculations on the H⋯π systems of ethanol-ethylene and HIV-1 RT/nevirapine complexes. The ONIOM results derived from this study suggest that the ONIOM-BSSE scheme provides reasonable results for investigating the H⋯π systems. © 2006 Elsevier B.V. All rights reserved.
dc.format.mimetypeapplication/pdf
dc.identifier.citationChemical Physics Letters. Vol 424, (2006), p.172-177
dc.identifier.doi10.1016/j.cplett.2006.04.043
dc.identifier.issn92614
dc.identifier.other2-s2.0-33646849612
dc.identifier.urihttps://hdl.handle.net/20.500.14740/5648
dc.rights.holderScopus
dc.subject.otherBinding energy
dc.subject.otherComplexation
dc.subject.otherEthanol
dc.subject.otherEthylene
dc.subject.otherBoys-Bernardi approach
dc.subject.otherCounterpoise method
dc.subject.otherONIOM
dc.subject.otherReverse transcriptase
dc.subject.otherMolecular dynamics
dc.titleONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase
dc.typeArticle
dspace.entity.typePublication
swu.datasource.scopushttps://www.scopus.com/inward/record.uri?eid=2-s2.0-33646849612&doi=10.1016%2fj.cplett.2006.04.043&partnerID=40&md5=870dc9ac7a7c99829fd2be3f4cd01772

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