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Computational biophysics of membrane proteins by Carmen Domene, Jonathan Hirst, Mary Luckey, Andrew

By Carmen Domene, Jonathan Hirst, Mary Luckey, Andrew Pohorille, Simone Furini, Amitabha Chattopadhyay, Ben Corry, Emad Tajkhorshid, Philip Biggin

Exploring present issues in glossy computational and membrane protein biophysics, this ebook offers a complete account of the basic ideas underlying assorted equipment and methods used to explain the exciting mechanisms during which membrane proteins functionality. The publication discusses the experimental ways hired to review those proteins, with chapters reviewing fresh an important structural advances that experience allowed computational biophysicists to parent how those molecular machines paintings. The e-book then explores what computational tools can be found to researchers and what those have taught us approximately 3 key households of membrane proteins: ion channels, transporters and receptors. The e-book is perfect for researchers in computational chemistry and computational biophysics

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2), 72–95. 3. I. Moraes, G. Evans, J. Sanchez-Weatherby, S. Newstead and P. D. S. Stewart, Membrane protein structure determination — The next generation, Biochim. Biophys. , 2014, 1838(1, Part A), 78–87. 4. M. Liao, E. Cao, D. Julius and Y. Cheng, Structure of the TRPV1 ion channel determined by electron cryo-microscopy, Nature, 2013, 504(7478), 107–112. 5. D. A. Doyle, J. Morais Cabral, R. A. Pfuetzner, A. Kuo, J. M. Gulbis, S. L. Cohen, B. T. Chait and R. MacKinnon, The structure of the potassium channel: molecular basis of K1 conduction and selectivity, Science, 1998, 280(5360), 69–77.

1039/9781782626695-00019 28 Chapter 2 temperature using these means. 107 All particles simultaneously obtain random and frictional forces, the balance of which generates the correct canonical ensemble. 102 Methods for pressure control are generally analogous to those of ´– temperature, replacing the velocity term with volume. The hybrid Nose Hoover103 Langevin piston109 barostat is an extended system method, using a compressing piston as an additional degree of freedom described by a Langevin equation.

Biomol. Struct. , 2015, 33(11), 2491–2510. 22. F. K. Brewer, C. A. Follit, P. D. Vogel and J. G.

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