ArticleBiophysical journal2008
The membrane potential and its representation by a constant electric field in computer simulations.
Article in Biophysical journal, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 134 papers.
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Who cites it
134 citing papers in PubMed.
- The MscS channel frombioRxiv : the preprint server for biology · 2026Article
- Characterization of an open-channel structure and lateral conduction pathway in the cation-selective pentameric ligand-gated ion channel, ELIC.The Journal of general physiology · 2026Article
- Conductance of a potassium channel in the limit of zero membrane potential.Biophysical journal · 2026Article
- Force field sensitivity of ion occupancy in potassium channels.Biophysical journal · 2026Article
- Multi-ion permeation and dynamic conductance modulation in connexin gap junction channels.bioRxiv : the preprint server for biology · 2026Article
- PIPbioRxiv : the preprint server for biology · 2026Article
- Polyproline Modulates Membrane Translocation of Arginine-Rich Cell-Penetrating Peptides: Insights from Molecular Dynamics Simulations.The Journal of membrane biology · 2026Article
- Bioelectric calcium transport and activation in mammalian cells using field-focused DNA-carbon nanotube meshes.Science advances · 2026Article
- An Expanded Markov State Model-Transition Path Theory Framework for Ion Conduction Reactive Pathways through Membrane Channels.The journal of physical chemistry letters · 2026Article
- Selectivity Filter Dynamics Define Ion Conductance and Selectivity Differences in CNG and HCN Channels.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Allosteric coupling between PIPProceedings of the National Academy of Sciences of the United States of America · 2026Article
- From Flux to Function: Extracting Mechanistic Insights from Ion Channels via I-V and I-μ Analyses.bioRxiv : the preprint server for biology · 2025Article
- Characterization of an Open-Channel Structure and Lateral Conduction Pathway in the Cation-Selective Pentameric Ligand-Gated Ion Channel, ELIC.bioRxiv : the preprint server for biology · 2025Article
- Interaction-driven giant electrostatic modulation of ion permeation in atomically small capillaries.Nature communications · 2025Article
- Multistate Kinetic Model of the Sodium-Potassium ATPase.The journal of physical chemistry. B · 2025Article
- Article
- Atomistic mechanism of non-selective cation permeation in cyclic nucleotide-gated CNGA1 ion channel by molecular dynamics simulations.Communications biology · 2025Article
- Chloride binding does not influence prestin motor speed at very high frequencies in the mouse outer hair cell.Structure (London, England : 1993) · 2025Article
- Voltage sensor conformations induced by LQTS-associated mutations in hERG potassium channels.Nature communications · 2025Article
- Deciphering CaProceedings of the National Academy of Sciences of the United States of America · 2025Article
74 more citing papers are in PubMed but not listed here.
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Authors and funding
1 author.
Funding
Abstract
A theoretical framework is elaborated to account for the effect of a transmembrane potential in computer simulations. It is shown that a simulation with a constant external electric field applied in the direction normal to the membrane is equivalent to the influence of surrounding infinite baths maintained to a voltage difference via ion-exchanging electrodes connected to an electromotive force. It is also shown that the linearly-weighted displacement charge within the simulation system tracks the net flow of charge through the external circuit comprising the electromotive force and the electrodes. Using a statistical mechanical reduction of the degrees of freedom of the external system, three distinct theoretical routes are formulated and examined for the purpose of characterizing the free energy of a protein embedded in a membrane that is submitted to a voltage difference. The W-route is constructed from the variations in the voltage-dependent potential of mean force along a reaction path connecting two conformations of the protein. The Q-route is based on the average displacement charge as a function of the conformation of the protein. Finally, the G-route considers the relative charging free energy of specific residues, with and without applied membrane potentials. The theoretical formulation is illustrated with a simple model of an ion crossing a vacuum slab surrounded by two aqueous bulk phases and with a fragment of the voltage-sensor of the KvAP potassium channel.
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