Sodium(1+) and potassium(1+) ion transport through a solvated gramicidin A transmembrane channel: molecular dynamics studies using parallel processors

1985 ◽  
Vol 89 (13) ◽  
pp. 2870-2876 ◽  
Author(s):  
Kwang S. Kim ◽  
H. L. Nguyen ◽  
P. K. Swaminathan ◽  
E. Clementi
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Parallel Processors ◽  
Gramicidin A ◽  
Transmembrane Channel

Ion Transport through Gramicidin A. Water Structure and Functionality

1993 ◽  
Vol 48 (7-8) ◽  
pp. 654-665 ◽  
Author(s):  
M. Poxleitner ◽  
J. Seitz-Beywl ◽  
K. Heinzinger
Keyword(s):  
Ion Transport ◽  
Water Structure ◽  
Md Simulations ◽  
Bulk Water ◽  
Gramicidin A ◽  
Molecular Orbital Calculations ◽  
Ionic Charge ◽  
Alkali Ions ◽  
Transmembrane Channel ◽  
Realistic Description

Dynamics (MD) simulations were performed on a gramicidin A dimer model representing a transmembrane channel. Different from previous simulations the peptide was in contact with bulk water at both ends of the dimer to guarantee a realistic description of the hydration of the biomolecule. The flexible BJH model for water was employed in the simula­tions and the gramicidin-water, gramicidin-ion and ion-water potentials used are based on molecular orbital calculations. The water structure near the gramicidin was investigated first by a simulation without ions, while for the energy profiles of the ion transport through the channel a potassium or a sodium ion was added. These investigations provide a detailed and conclusive picture on a molecular level of the role of water in the ion transport through a gramicidin A channel and can explain the experimental results on the selectivity between alkali ions, their double or even triple occupancy, the exclusion or permeability of anions depending upon cation concentration and the consequences of differences in the ionic charge. The investi­gation demonstrate that the water molecules around the gramicidin behave as an integral part of the peptide and the functionality is the result of the whole complex biomolecule-water.

Gramicidin A-based unimolecular channel: cancer cell-targeting behavior and ion transport-induced apoptosis

2021 ◽  
Author(s):  
Wei-Wei Haoyang ◽  
Qi Xiao ◽  
Zhongju Ye ◽  
Yonghong Fu ◽  
Dan-Wei Zhang ◽  
...  
Keyword(s):  
Ion Transport ◽  
Cancer Cell ◽  
Gramicidin A ◽  
Cell Targeting ◽  
Peptide Conjugates ◽  
Transmembrane Channel ◽  
N Terminus ◽  
Natural Peptide ◽  
Cancer Cell Targeting ◽  
Induced Apoptosis

A series of glycoside-peptide conjugates were prepared by engineering at the N-terminus of natural peptide gramicidin A. The conjugate containing galactose moiety formed unimolecular transmembrane channel and mediated ion transport...

scholarly journals Reorientational motion and Li+ -ion transport in Li2B12H12 system: Molecular dynamics study

2019 ◽  
Vol 3 (7) ◽  
Author(s):  
Kartik Sau ◽  
Tamio Ikeshoji ◽  
Sangryun Kim ◽  
Shigeyuki Takagi ◽  
Kazuto Akagi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Reorientational Motion ◽  
Li Ion

Ion transport across a bilayer lipid membrane facilitated by gramicidin A – Effect of counter anions on the cation transport

2006 ◽  
Vol 595 (1) ◽  
pp. 53-59 ◽  
Author(s):  
Osamu Shirai ◽  
Yumi Yoshida ◽  
Sorin Kihara ◽  
Toshihiko Ohnuki ◽  
Akihiro Uehara ◽  
...  
Keyword(s):  
Ion Transport ◽  
Lipid Membrane ◽  
Bilayer Lipid Membrane ◽  
Cation Transport ◽  
Gramicidin A ◽  
Bilayer Lipid

scholarly journals Molecular Dynamics Study of Ion Transport in Polymer Electrolytes of All-Solid-State Li-Ion Batteries

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1012
Author(s):  
Takuya Mabuchi ◽  
Koki Nakajima ◽  
Takashi Tokumasu
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ion Transport ◽  
Polyethylene Oxide ◽  
Polymer Electrolytes ◽  
Li Ion Batteries ◽  
Transport Mechanisms ◽  
Li Ion ◽  
Dynamics Simulations ◽  
The Relationship

Atomistic analysis of the ion transport in polymer electrolytes for all-solid-state Li-ion batteries was performed using molecular dynamics simulations to investigate the relationship between Li-ion transport and polymer morphology. Polyethylene oxide (PEO) and poly(diethylene oxide-alt-oxymethylene), P(2EO-MO), were used as the electrolyte materials, and the effects of salt concentrations and polymer types on the ion transport properties were explored. The size and number of LiTFSI clusters were found to increase with increasing salt concentrations, leading to a decrease in ion diffusivity at high salt concentrations. The Li-ion transport mechanisms were further analyzed by calculating the inter/intra-hopping rate and distance at various ion concentrations in PEO and P(2EO-MO) polymers. While the balance between the rate and distance of inter-hopping was comparable for both PEO and P(2EO-MO), the intra-hopping rate and distance were found to be higher in PEO than in P(2EO-MO), leading to a higher diffusivity in PEO. The results of this study provide insights into the correlation between the nanoscopic structures of ion solvation and the dynamics of Li-ion transport in polymer electrolytes.

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