Document Detail

Heuristic molecular lipophilicity potential (HMLP): lipophilicity and hydrophilicity of amino acid side chains.
MedLine Citation:
PMID:  16485322     Owner:  NLM     Status:  MEDLINE    
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.
Qi-Shi Du; Da-Peng Li; Wen-Zhang He; Kuo-Chen Chou
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  27     ISSN:  0192-8651     ISO Abbreviation:  J Comput Chem     Publication Date:  2006 Apr 
Date Detail:
Created Date:  2006-04-24     Completed Date:  2007-07-20     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  685-92     Citation Subset:  IM    
Tianjin Normal University, Institute of Bioinformatics and Drug Discovery (IBDD), Tianjin 300074, People's Republic of China.
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MeSH Terms
Amino Acids / chemistry*
Lipids / chemistry*
Sensitivity and Specificity
Reg. No./Substance:
0/Amino Acids; 0/Lipids; 0/Solutions

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