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Determination of the Structural Ensemble of the Molten Globule State of a Protein by Computer Simulations by Masahiro Shimizu; Yukihito Kajikawa; Kunihiro Kuwajima; Christopher M. Dobson; Yuko Okamoto is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Determination of the Structural Ensemble of the Molten Globule State of a Protein by Computer Simulations about?
## Abstract We have used computer simulations to investigate the structural nature of the molten globule (MG) state of canine milk lysozyme. To sample the conformational space efficiently, we performed replica‐exchange umbrella sampling simulations with the radius of gyration as a reaction coordinate. We applied the Weighted Histogram Analysis Method to the trajectory of the simulations to obtain the potential of mean force, from which we identified representative structures corresponding to local minima in the free energy surface. The representative structures obtained in this way are in accord with the characteristics of the MG state reported previously by experimental studies. We conjecture that the MG state comprises a series of partially structured states undergoing relatively fast conformational interchange.
Who reads Determination of the Structural Ensemble of the Molten Globule State of a Protein by Computer Simulations?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Masahiro Shimizu; Yukihito Kajikawa; Kunihiro Kuwajima; Christopher M. Dobson; Yuko Okamoto
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)
- Published
- 2019
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)