TY - JOUR
T1 - Water Structure in the Gramicidin A Transmembrane Channel
AU - Fornili, Sandro
AU - Vercauteren, Daniel
AU - Clementi, Enrico
PY - 1984
Y1 - 1984
N2 - The interaction energy and the structure of water molecules either inside the Gramicidin A transmembrane channel or at its two extremities is examined with the use of iso-energy maps and Monte Carlo simulations. The shape of the channel as experienced by water is analyzed in detail. Variations in the hydration structure due to the presence of a sodium ion placed at several positions along the channel are simulated, analyzed and discussed. Preliminary data on Li+ and K+ interacting with Gramicidin A and the system of water molecules are reported. The Gramicidin A atomic coordinates have been taken from Urry's recent papers (Urry, D.W. (1971) Proc. Natl. Acad. Sci. U.S.A. 68, 672–676 and Urry, D.W., Trapane, T.L. and Prasad, K. U. (1982) Int. J. Quant. Chem. Quant. Biol. Symp. 9, 31–40).
AB - The interaction energy and the structure of water molecules either inside the Gramicidin A transmembrane channel or at its two extremities is examined with the use of iso-energy maps and Monte Carlo simulations. The shape of the channel as experienced by water is analyzed in detail. Variations in the hydration structure due to the presence of a sodium ion placed at several positions along the channel are simulated, analyzed and discussed. Preliminary data on Li+ and K+ interacting with Gramicidin A and the system of water molecules are reported. The Gramicidin A atomic coordinates have been taken from Urry's recent papers (Urry, D.W. (1971) Proc. Natl. Acad. Sci. U.S.A. 68, 672–676 and Urry, D.W., Trapane, T.L. and Prasad, K. U. (1982) Int. J. Quant. Chem. Quant. Biol. Symp. 9, 31–40).
U2 - 10.1016/0005-2736(84)90527-3
DO - 10.1016/0005-2736(84)90527-3
M3 - Article
SN - 0005-2736
VL - 771
SP - 151
EP - 164
JO - Biochimica et Biophysica Acta - Biomembranes
JF - Biochimica et Biophysica Acta - Biomembranes
ER -