Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/15018
ชื่อเรื่อง: ONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase
ผู้แต่ง: Kuno M.
Hongkrengkai R.
Hannongbua S.
Keywords: Binding energy
Complexation
Ethanol
Ethylene
Boys-Bernardi approach
Counterpoise method
ONIOM
Reverse transcriptase
Molecular dynamics
วันที่เผยแพร่: 2006
บทคัดย่อ: Intermolecular 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.
URI: https://ir.swu.ac.th/jspui/handle/123456789/15018
https://www.scopus.com/inward/record.uri?eid=2-s2.0-33646849612&doi=10.1016%2fj.cplett.2006.04.043&partnerID=40&md5=870dc9ac7a7c99829fd2be3f4cd01772
ISSN: 92614
Appears in Collections:Scopus 1983-2021

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