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

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Issued Date

2006

Resource Type

Article

File Type

application/pdf

ISSN

92614

DOI

10.1016/j.cplett.2006.04.043

Other identifier(s)

2-s2.0-33646849612

Rights Holder(s)

Scopus

Bibliographic Citation

Chemical Physics Letters. Vol 424, (2006), p.172-177

Suggested Citation

Kuno M., Hongkrengkai R., Hannongbua S. ONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase. Chemical Physics Letters. Vol 424, (2006), p.172-177. doi:10.1016/j.cplett.2006.04.043 Retrieved from: https://hdl.handle.net/20.500.14740/5648

Title

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

Author(s)

Kuno M.
 Hongkrengkai R.
 Hannongbua S.

Abstract

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.

Subject(s)

Binding energy
 Complexation
 Ethanol
 Ethylene
 Boys-Bernardi approach
 Counterpoise method
 ONIOM
 Reverse transcriptase
 Molecular dynamics

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URI

https://hdl.handle.net/20.500.14740/5648

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Scopus: Year 1983-2021

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