ArticleThe journal of physical chemistry. B2017
Validating a Coarse-Grained Voltage Activation Model by Comparing Its Performance to the Results of Monte Carlo Simulations.
Article in The journal of physical chemistry. B, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
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- The Nature of Functional Features of Different Classes of G-Protein-Coupled Receptors.Biology · 2022Article
- Application of Computational Biology and Artificial Intelligence in Drug Design.International journal of molecular sciences · 2022Review
- Mechanism Study of Proteins under Membrane Environment.Membranes · 2022Article
- A systematic study on the binding affinity of SARS-CoV-2 spike protein to antibodies.AIMS microbiology · 2022Article
- Predicting Mutational Effects on Receptor Binding of the Spike Protein of SARS-CoV-2 Variants.Journal of the American Chemical Society · 2021Article
- Exploring the Activation Process of the β2AR-GJournal of the American Chemical Society · 2021Article
- The catalytic dwell in ATPases is not crucial for movement against applied torque.Nature chemistry · 2020Article
- Critical Differences between the Binding Features of the Spike Proteins of SARS-CoV-2 and SARS-CoV.The journal of physical chemistry. B · 2020Article
- Revisiting the protomotive vectorial motion of FProceedings of the National Academy of Sciences of the United States of America · 2019Article
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Authors and funding
3 authors.
Funding
Abstract
Simulating the nature of voltage-activated systems is a problem of major current interest, ranging from the action of voltage-gated ion channels to energy storage batteries. However, fully microscopic converging molecular simulations of external voltage effects present a major challenge, and macroscopic models are associated with major uncertainties about the dielectric treatment and the underlying physical basis. Recently we developed a coarse-grained (CG) model that represents explicitly the electrodes, the electrolytes, and the membrane/protein system. The CG model provides a semimacroscopic way of capturing the microscopic physics of voltage-activated systems. Our method was originally validated by reproducing macroscopic and analytical results for key test cases and then used in modeling voltage-activated ion channels and related problems. In this work, we further establish the reliability of the CG voltage model by comparing it to the results of Monte Carlo (MC) simulations with a microscopic electrolyte model. The comparison explores different aspects of membrane, electrolyte, and electrode systems ranging from the Gouy-Chapman model to the determination of the electrolyte charge distribution in the solution between two electrodes (without and with a separating membrane), as well as the evaluation of gating charges. Overall the agreement is very impressive. This provides confidence in the CG model and also shows that the MC model can be used in realistic simulation of voltage activation of membrane proteins with sufficient computer time.
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