ArticleBiophysical journal2000
Homology modeling and molecular dynamics simulation studies of an inward rectifier potassium channel.
Article in Biophysical journal, 2000. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 45 papers.
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Who cites it
45 citing papers in PubMed.
- A Comprehensive Review on Homology Modelling in Drug Development: Methodologies, Tools, and Evaluation.Mini reviews in medicinal chemistry · 2026Review
- Importance of Computer-aided Drug Design in Modern Pharmaceutical Research.Current drug discovery technologies · 2025Review
- Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug Design.Frontiers in pharmacology · 2022Review
- Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models.iScience · 2021Review
- Identification and analysis of structurally critical fragments in HopS2.BMC bioinformatics · 2019Article
- KCNJ11, ABCC8 and TCF7L2 polymorphisms and the response to sulfonylurea treatment in patients with type 2 diabetes: a bioinformatics assessment.BMC medical genetics · 2017Article
- Unraveling the mechanism of selective ion transport in hydrophobic subnanometer channels.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Pharmacological rescue of trafficking-impaired ATP-sensitive potassium channels.Frontiers in physiology · 2013Review
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Article
- Transferring knowledge towards understanding the pore stabilizing variations in K(+) channels: pore stability in K(+) channels.Journal of bioenergetics and biomembranes · 2012Review
- Homology modeling a fast tool for drug discovery: current perspectives.Indian journal of pharmaceutical sciences · 2012Article
- Computational study of the Na+/H + antiporter from Vibrio parahaemolyticus.Journal of molecular modeling · 2011Article
- Comparative characterization, expression pattern and function analysis of the 12-oxo-phytodienoic acid reductase gene family in rice.Plant cell reports · 2011Article
- Article
- Cooperative nature of gating transitions in K(+) channels as seen from dynamic importance sampling calculations.Proteins · 2010Article
- PIK3CA somatic mutations in breast cancer: Mechanistic insights from Langevin dynamics simulations.Proteins · 2009Article
- Model development for the viral Kcv potassium channel.Biophysical journal · 2009Article
- Time-resolved mechanism of extracellular gate opening and substrate binding in a glutamate transporter.The Journal of biological chemistry · 2008Article
- Molecular dynamics simulations of asymmetric NaCl and KCl solutions separated by phosphatidylcholine bilayers: potential drops and structural changes induced by strong Na+-lipid interactions and finite size effects.Biophysical journal · 2008Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A homology model has been generated for the pore-forming domain of Kir6.2, a component of an ATP-sensitive K channel, based on the x-ray structure of the bacterial channel KcsA. Analysis of the lipid-exposed and pore-lining surfaces of the model reveals them to be compatible with the known features of membrane proteins and Kir channels, respectively. The Kir6.2 homology model was used as the starting point for nanosecond-duration molecular dynamics simulations in a solvated phospholipid bilayer. The overall drift from the model structure was comparable to that seen for KcsA in previous similar simulations. Preliminary analysis of the interactions of the Kir6.2 channel model with K(+) ions and water molecules during these simulations suggests that concerted single-file motion of K(+) ions and water through the selectivity filter occurs. This is similar to such motion observed in simulations of KcsA. This suggests that a single-filing mechanism is conserved between different K channel structures and may be robust to changes in simulation details. Comparison of Kir6.2 and KcsA suggests some degree of flexibility in the filter, thus complicating models of ion selectivity based upon a rigid filter.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.