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• W1985697497 abstract "Abstract The dependence of the conformation of cyclosporin A (CPA), a cyclic undecapeptide with potent immunosuppressive activity, on the type of solvent environment is examined using the computer simulation method of molecular dynamics (MD). Conformational and dynamic properties of CPA in aqueous solution are obtained from MD simulations of a CPA molecule dissolved in a box with water molecules. Corresponding properties of CPA in apolar solution are obtained from MD simulation of CPA in a box with carbontetrachloride. The Results of these simulations in H 2 O and in CCl 4 are compared to each other and to those of previous simulations of crystalline CPA and of an isolated CPA molecule. The conformation of the backbone of the cyclic polypeptide is basically independent of the type of solvent. In aqueous solution the β‐pleated sheet is slightly weaker and the γ‐turn is a bit less pronounced than in apolar solution. Side chains may adopt different conformations in different solvents. In apolar solution the hydrophobic side chain of the MeBmt residue is in an extended conformation with its hydroxyl group hydrogen bonded to the backbone carbonyl group. In aqueous solution this hydrophobic side chain folds over the core of the molecule and the mentioned hydrogen bond is broken in favor of hydrogen bonding to water molecules. The conformation obtained from the MD simulation in CCl 4 nicely agrees with experimental atom‐atom distance data as obtained from nmr experiments in chloroform. In aqueous solution the relaxation of atomic motion tends to be slower than in apolar solution." @default.
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• W1985697497 date "1990-10-01" @default.
• W1985697497 modified "2023-10-10" @default.
• W1985697497 title "On the dependence of molecular conformation on the type of solvent environment: A molecular dynamics study of cyclosporin A" @default.
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• W1985697497 doi "https://doi.org/10.1002/bip.360291214" @default.
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