1992
DOI: 10.1021/j100203a079
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Ion-selective properties of a small ionophore in methanol studied by free energy perturbation simulations

Abstract: 23) Snyder, R. G.; Conti, G.; Straws, H. L. To be published. (24) Lifshitz, I. hi.; Slyozov, V. V.The ion-selective properties of the cyclic depsipeptide molecule wlinomycin in methanol are studied by free energy perturbation molecular dynamics simulations. The dependence of the alkali ation selectivity on the dipole moment of the bckbone carbonyl groups that ligate the ion is examined and found to behave in a systematic way. Since available force fields have not been parametrized for this type of ion-carbonyl… Show more

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Cited by 42 publications
(41 citation statements)
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“…Valinomycin shows high potassium selectivity but does not form membrane pores. Rather, it binds potassium ions directly, thus facilitating their diffusion through the membrane (12,13). We also tested several other small-molecule natural products whose known physiological effects do not involve cation leakage, and none of them induced biofilm formation (see Table S1 for the complete list).…”
Section: Resultsmentioning
confidence: 99%
“…Valinomycin shows high potassium selectivity but does not form membrane pores. Rather, it binds potassium ions directly, thus facilitating their diffusion through the membrane (12,13). We also tested several other small-molecule natural products whose known physiological effects do not involve cation leakage, and none of them induced biofilm formation (see Table S1 for the complete list).…”
Section: Resultsmentioning
confidence: 99%
“…These increased charges might reflect some polarization. [32] With these point charges a consistent set of DDG values has been calculated (Table 4). Also here it is satisfying to note that the data without a host comply with the rule that the Gibbs free energy is a state function (Table 3).…”
Section: Radial Distribution Functions and Coordination Numbers: The mentioning
confidence: 99%
“…One well studied example of ion differentiation arises in the exquisitely selective potassium ion channels. These channels display up to a 1000 fold preference for K + over Na + [2][3][4][5], despite the fact that the two ions are both spherical in nature, have the same charge and differ in atomic radii by only 0.38 Å. Whilst a range of mechanisms have been put forward to explain selectivity in potassium channels, including the snug-fit hypothesis [6][7][8][9][10], the chemical nature of the coordinating ligands [11][12][13][14][15][16][17] and the more recent kinetic hypothesis based on different binding sites for Na + and K + [18][19][20], a number of studies suggest that 'overcoordination' plays a role in ion discrimination in the potassium channel KcsA [16,17,[21][22][23][24][25][26][27][28][29][30][31]. Overcoordination arises when the chemical environment enforces a large coordination number on ions in a binding site that is thermodynamically less favourable for one ion than another.…”
Section: Introductionmentioning
confidence: 99%