The 63rd JSAP Spring Meeting, 2016

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Symposium » New trends in computational materials science -Molecular electronics and bioelectronics

[20p-W631-1~8] New trends in computational materials science -Molecular electronics and bioelectronics

Sun. Mar 20, 2016 1:45 PM - 5:30 PM W631 (W6)

Satoshi Kera(IMS), Yukihiro Shimoi(AIST), Ryoji Asahi(Toyota Central R&D Labs.)

4:00 PM - 4:30 PM

[20p-W631-6] All-Atomistic Molecular Dynamics Calculation of Entire Poliovirus Capsids

〇Susumu Okazaki1 (1.Nagoya Univ.)

Keywords:virus,molecular dynamics calculation

All-atomistic molecular dynamics calculations have been done for entire poliovirus capsid using K-computer. Physico-chemical propertiesd of the capsids are discussed focusing its microscopic behavior in solution. Interactions with the receptor are also discussed based on free energy analysis.