Molecular dynamics simulations of glycos
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Norman W.H. Cheetham; King Lam
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Article
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1996
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Elsevier Science
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English
β 602 KB
Molecular dynamics simulations for aq solutions of methyl-a-and -/3-D-glucopyranoside, galactopyranoside and talopyranoside have been carried out. A single molecule surrounded by 252 SPC water molecules was used under periodic boundary conditions. Preference for the gt and gg orientations for the hy