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Journal of Enzyme Inhibition and Medicinal Chemistry Volume 20, 2005 - Issue 2
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Research Article

Molecular mechanics PBSA ligand binding energy and interaction of Efavirenz derivatives with HIV-1 reverse transcriptase

PHILIPP WEINZINGER Institute for Theoretical Chemistry and Structural Biology, University of Vienna, Waehringer Strasse 17, Vienna, 1090, Austria
,
SUPA HANNONGBUA Department of Chemistry, Faculty of Science, Kasetsart University, Bangkok, 10900, Thailand
&
PETER WOLSCHANN Institute for Theoretical Chemistry and Structural Biology, University of Vienna, Waehringer Strasse 17, Vienna, 1090, Austria
Pages 129-134 | Received 26 Jun 2004, Accepted 04 Oct 2004, Published online: 03 Oct 2008

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Panita Decha, Pathumwadee Intharathep, Thanyarat Udommaneethanakit, Pornthep Sompornpisut, Supot Hannongbua, Peter Wolschann & Vudhichai Parasuk. (2011) Theoretical studies on the molecular basis of HIV-1RT/NNRTIs interactions. Journal of Enzyme Inhibition and Medicinal Chemistry 26:1, pages 29-36.
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Articles from other publishers (10)

Chaochao Xie, Qianling Guo, Zhihong Yang, Guofu Zi, Yuping Huang & Guohua Hou. (2023) Enantioselective synthesis of chiral 2,2,2-trifluoroethyl lactams via asymmetric hydrogenation . Organic Chemistry Frontiers.
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Mona S. Minkara, Pamela H. Davis & Mala L. Radhakrishnan. (2012) Multiple drugs and multiple targets: An analysis of the electrostatic determinants of binding between non-nucleoside HIV-1 reverse transcriptase inhibitors and variants of HIV-1 RT. Proteins: Structure, Function, and Bioinformatics 80:2, pages 573-590.
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Zhan Chen, Nathan A. Baker & G. W. Wei. (2011) Differential geometry based solvation model II: Lagrangian formulation. Journal of Mathematical Biology 63:6, pages 1139-1200.
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Zeng Li, Hao Zhang, Yixue Li, Jian Zhang & Hai-Feng Chen. (2011) Drug Resistant Mechanism of Diaryltriazine Analog Inhibitors of HIV-1 Reverse Transcriptase Using Molecular Dynamics Simulation and 3D-QSAR. Chemical Biology & Drug Design 77:1, pages 63-74.
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Pornthip Boonsri, Mayuso Kuno & Supa Hannongbua. (2011) Key interactions of the mutant HIV-1 reverse transcriptase/efavirenz: an evidence obtained from ONIOM method. MedChemComm 2:12, pages 1181.
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Zhan Chen, Nathan A. Baker & G.W. Wei. (2010) Differential geometry based solvation model I: Eulerian formulation. Journal of Computational Physics 229:22, pages 8231-8258.
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Witcha Treesuwan & Supa Hannongbua. (2009) Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase—Evidence from molecular dynamics simulations and MM-PBSA calculations. Journal of Molecular Graphics and Modelling 27:8, pages 921-929.
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Pensri Srivab & Supa Hannongbua. (2008) A Study of the Binding Energies of Efavirenz to Wild-Type and K103N/Y181C HIV-1 Reverse Transcriptase Based on the ONIOM Method. ChemMedChem 3:5, pages 803-811.
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Luckhana Lawtrakul & Supa Hannongbua. (2007) Molecular Dynamics Study on the Unbinding of HBY 097 in the K103N Mutant RT. Monatshefte für Chemie - Chemical Monthly 138:10, pages 1029-1034.
Crossref
Supa Hannongbua. 2006. QSAR and Molecular Modeling Studies in Heterocyclic Drugs II. QSAR and Molecular Modeling Studies in Heterocyclic Drugs II 55 84 .

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