J. Phys. Soc. Jpn. 84, 084802 (2015) [12 Pages]
FULL PAPERS

Predictions of Tertiary Structures of α-Helical Membrane Proteins by Replica-Exchange Method with Consideration of Helix Deformations

+ Affiliations
1Department of Physics, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan2Depertment of Functional Molecular Science, The Graduate University for Advanced Studies, Okazaki, Aichi 444-8585, Japan3Center for Computational Science, Graduate School of Engineering, Nagoya University, Nagoya 464-8603, Japan4Structural Biology Research Center, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan5Information Technology Center, Nagoya University, Nagoya 464-8601, Japan

We propose an improved prediction method of the tertiary structures of α-helical membrane proteins based on the replica-exchange method by taking into account helix deformations. Our method has wide applications because transmembrane helices of native membrane proteins are often distorted. In order to test the effectiveness of the present method, we applied it to the structure predictions of glycophorin A and phospholamban. The results were in good agreement with experiments.

©2015 The Physical Society of Japan

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