Modelling of solvent positions around polar groups in proteins |
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| Authors: | Pitt, William R. Goodfellow, Julia M. |
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| Affiliation: | Department of Crystallography, Birkbeck College Malet Street, London WC1E 7HX, UK |
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| Abstract: | Previous analysis of the distribution of experimental solventmolecule positions around amino acid side chains showed thatdistinct clustering occurred close to polar or charged atomsin proteins. We have used those data to predict likely solventpositions around proteins not used in our initial analysis.We envisage that this algorithm, AQUARIUS, will be useful forfinding solvent positions in electron density maps generatedby protein crystallography and as useful starting positionsfor solvent molecules in computer simulation studies of macromolecules. |
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| Keywords: | AQUARIUS/ computer simulation/ electron density maps/ polar atoms/ solvent molecule positions |
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