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http://hdl.handle.net/11154/3620
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Title: | A MICROSCOPIC ELECTROSTATIC MODEL FOR THE AMPHOTERICIN B-CHANNEL |
Authors: | BONILLAMARIN, M MORENOBELLO, M ORTEGABLAKE, I |
Issue Date: | 1991 |
Abstract: | A microscopic model of an amphotericin B channel is proposed. The structure of the pores is generated using the atomic coordinates of the molecule in the structure determined experimentally by X-ray diffraction. The net charges of the atoms are determined by Mulliken analysis. With these charges the electrostatic energy profiles are calculated for a monovalent ion passing through the channels formed by different number of antibiotic molecules having different radii. The water inside the channel was considered through a continuum medium using the dielectric constant of the bulk, and the membrane contribution was included using the virtual images of the pore in a dielectric slab of epsilon = 3. The model satisfactorily explains the permeability and selectivity characteristics as well as other observations yet unexplained. The electrostatic profiles obtained reinforce the hypothesis of the existence of channels formed by a variable number of units. |
URI: | http://hdl.handle.net/11154/3620 |
ISSN: | 0006-3002 |
Appears in Collections: | Ciencias
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