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Microscopic effect of an applied voltage on the solvated gramicidin a transmembrane channel in the presence of Na + and K + cations
Author(s) -
Kim Kwang S.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060313
Subject(s) - gramicidin , chemistry , dipole , molecule , voltage , monte carlo method , ab initio , atomic physics , molecular physics , analytical chemistry (journal) , membrane , physics , biochemistry , statistics , mathematics , organic chemistry , chromatography , quantum mechanics
Using the previously reported ab initio interaction energies among K + , Na + , water, and Gramicidin A (GA), this report presents Monte Carlo simulations for the microscopic effect of an applied voltage (0.5 V/32 Å) on a solvated gramicidin. The reorientation of water molecules due to the applied voltage is found to be marginal for both cations. The energy contribution due to water dipoles was within 10% of the total energy contribution due to the applied voltage. Inside the channel the total energy contribution varied almost linearly along the channel axis; outside the channel the slope of the total energy contribution with respect to the channel axis decreased.