Forces in molecular recognition: Comparison of experimental data and molecular mechanics calculations |
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Authors: | J P Waltho J G Vinter A Davis D H Williams |
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Institution: | (1) University Chemical Laboratory, Lensfield Road, CB2 1EW Cambridge, UK;(2) Smith Kline and French Research, The Frythe, AL6 9AR Welwyn, Herts, UK |
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Abstract: | Summary NMR studies of the rotation barrier of the disaccharide of the glycopeptide antibiotic vancomycin have been used to test the performance of computer simulation techniques using molecular mechanics. In the absence of any solvated water, no correlation could be found between experiment and calculation. By introducing solvent water molecules into the binding region of the antibiotic, the NMR results could be simulated both qualitatively and quantitatively within experimental error without using massive computational resources. |
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Keywords: | Antibiotic Vancomycin NMR Computer graphics Modelling Rotational barrier |
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