| Heuristic molecular lipophilicity potential (HMLP): lipophilicity and hydrophilicity of amino acid side chains. | |
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MedLine Citation:
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PMID: 16485322 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Heuristic molecular lipophilicity potential (HMLP) is applied in the study of lipophilicity and hydrophilicity of 20 natural amino acids side chains. The HMLP parameters, surface area S(i), lipophilic indices L(i), and hydrophilic indices H(i) of amino acid side chains are derived from lipophilicity potential L(r). The parameters are correlated with the experimental data of phase-transferring free energies of vapor-to-water, vapor-to-cyclohexane, vapor-to-octanol, cyclohexane-to-water, octanol-to-water, and cyclohexane-to-octanol through a linear free energy equation DeltaG(0)(tr,i) = b(0) + b(1)S(i) (+) + b(2)S(i) (-) + b(3)L(i) + b(4)H(i). For all above six phase-transfer free energies, the HMLP parameters of 20 amino acid side chains give good calculation results using linear free energy equation. HMLP is an ab initio quantum chemical approach and a structure-based technique. Except for atomic van der Waals radii, there are no other empirical parameters used. The HMLP has clear physical and chemical meaning and provides useful lipophilic and hydrophilic parameters for the studies of proteins and peptides. |
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Authors:
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Qi-Shi Du; Da-Peng Li; Wen-Zhang He; Kuo-Chen Chou |
Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Journal of computational chemistry Volume: 27 ISSN: 0192-8651 ISO Abbreviation: J Comput Chem Publication Date: 2006 Apr |
Date Detail:
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Created Date: 2006-04-24 Completed Date: 2007-07-20 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: United States |
Other Details:
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Languages: eng Pagination: 685-92 Citation Subset: IM |
Affiliation:
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Tianjin Normal University, Institute of Bioinformatics and Drug Discovery (IBDD), Tianjin 300074, People's Republic of China. |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Amino Acids
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chemistry* Hydrophobicity* Lipids / chemistry* Sensitivity and Specificity Solutions |
| Chemical | |
Reg. No./Substance:
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0/Amino Acids; 0/Lipids; 0/Solutions |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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