ArticleThe Journal of biological chemistry2012
Molecular dynamics simulations of creatine kinase and adenine nucleotide translocase in mitochondrial membrane patch.
Article in The Journal of biological chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 22 citations in OpenAlex.
- Creatine as a mitochondrial theranostic in predictive, preventive, and personalized medicine.The EPMA journal · 2025Review
- Metabolic Basis of Creatine in Health and Disease: A Bioinformatics-Assisted Review.Nutrients · 2021Review
- Mitochondrial protein interaction landscape of SS-31.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Computational Modeling of Realistic Cell Membranes.Chemical reviews · 2019Review
- Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation.Chemical reviews · 2019Review
- Coarse-grained molecular dynamics simulations reveal lipid access pathways in P-glycoprotein.The Journal of general physiology · 2018Article
- The Molecular Mechanism Underlying Recruitment and Insertion of Lipid-Anchored LC3 Protein into Membranes.Biophysical journal · 2015Article
- Cardiolipin asymmetry, oxidation and signaling.Chemistry and physics of lipids · 2014Review
- The location of energetic compartments affects energetic communication in cardiomyocytes.Frontiers in physiology · 2014Article
- Unchanged mitochondrial organization and compartmentation of high-energy phosphates in creatine-deficient GAMT-/- mouse hearts.American journal of physiology. Heart and circulatory physiology · 2013Article
- Molecular basis for the dissociation dynamics of protein A-immunoglobulin G1 complex.PloS one · 2013Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Interaction between mitochondrial creatine kinase (MtCK) and adenine nucleotide translocase (ANT) can play an important role in determining energy transfer pathways in the cell. Although the functional coupling between MtCK and ANT has been demonstrated, the precise mechanism of the coupling is not clear. To study the details of the coupling, we turned to molecular dynamics simulations. We introduce a new coarse-grained molecular dynamics model of a patch of the mitochondrial inner membrane containing a transmembrane ANT and an MtCK above the membrane. The membrane model consists of three major types of lipids (phosphatidylcholine, phosphatidylethanolamine, and cardiolipin) in a roughly 2:1:1 molar ratio. A thermodynamics-based coarse-grained force field, termed MARTINI, has been used together with the GROMACS molecular dynamics package for all simulated systems in this work. Several physical properties of the system are reproduced by the model and are in agreement with known data. This includes membrane thickness, dimension of the proteins, and diffusion constants. We have studied the binding of MtCK to the membrane and demonstrated the effect of cardiolipin on the stabilization of the binding. In addition, our simulations predict which part of the MtCK protein sequence interacts with the membrane. Taken together, the model has been verified by dynamical and structural data and can be used as the basis for further studies.
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Registered trials
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