| Adsorption of xenon on a protein arising from the translational motion of solvent molecules. | |
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MedLine Citation:
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PMID: 20237695 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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A simple method was used to predict binding sites and to calculate the binding free energy for a xenon atom on a protein to determine the importance of the translational motion of water molecules in molecular recognition. We examined xenon bound on myoglobin and on a fragment of ammonium transporter. Despite the simplicity of our method, the predicted binding sites and the experimental results agree very well, and the estimated values of the free energy gain are also reasonable. We discuss the van der Waals picture of molecular recognition between a protein and a small hydrophobic molecule, such as an anesthetic molecule, which gives us a simple physical justification for the idea of a "lock and key" relationship used in conventional structure-based drug design programs. |
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Authors:
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Ryo Akiyama; Yasuhito Karino; Hokuto Obama; Ayako Yoshifuku |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2010-02-24 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: 12 ISSN: 1463-9084 ISO Abbreviation: Phys Chem Chem Phys Publication Date: 2010 Apr |
Date Detail:
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Created Date: 2010-03-18 Completed Date: 2010-06-23 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: England |
Other Details:
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Languages: eng Pagination: 3096-101 Citation Subset: IM |
Affiliation:
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Department of Chemistry, Kyushu University, Fukuoka 812-8581, Japan. rakiyama@chem.kyushu-univ.jp |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Adsorption Binding Sites Drug Design Myoglobin / chemistry, genetics Protein Binding Protein Biosynthesis Proteins / chemistry*, genetics Solvents / chemistry* Thermodynamics Xenon / chemistry* |
| Chemical | |
Reg. No./Substance:
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0/Myoglobin; 0/Proteins; 0/Solvents; 7440-63-3/Xenon |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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