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• W2048330819 startingPage "3276" @default.
• W2048330819 abstract "A series of molecular models of the adducts formed between N-acetyl-l-tryptophan ethylamide and diacetyl-sn-glycero-3-phosphocholine have been generated. Using rOesy data that enabled us to place restrictions on the proximity of a number of key protons in the amino acid/phosphocholine pairs, a series of structures were generated following molecular dynamics and mechanics experiments using the CHARMM27 force field. These structures were then subjected to a series of clustering algorithms in order to classify the tight binding interactions between a single tryptophan and a phosphocholine. From these analyses, it is evident that: (i) binding is characterised by hydrogen bonding between the indole NH as donor and phosphate oxygen as acceptor, cation-carbonyl interactions between the choline ammonium and amide carbonyl groups and cation-pi interactions; (ii) cation-pi interactions are not always observed, particularly when their formation is at the expense of cation-carbonyl and hydrogen bonding interactions; (iii) on the basis of amino acid torsional parameters, it is possible to predict whether the phosphocholine headgroup will bind in a compact or elongated conformation. Extension of the procedures to characterise 2 : 1 Trp-PC binding revealed that the same intermolecular interactions are predominant; however, combinations of all three intermolecular interactions within the same adduct occur much more frequently due to the availability of donor/acceptor groups from both tryptophans in the 2 : 1 system." @default.
• W2048330819 created "2016-06-24" @default.
• W2048330819 creator A5030430669 @default.
• W2048330819 date "2007-01-01" @default.
• W2048330819 modified "2023-09-27" @default.
• W2048330819 title "Refined models for the preferential interactions of tryptophan with phosphocholines" @default.
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• W2048330819 doi "https://doi.org/10.1039/b707502b" @default.
• W2048330819 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17912380" @default.
• W2048330819 hasPublicationYear "2007" @default.
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