ニュース

「Biophysics and Physicobiology」にAi Shinobu et al. “Building a macro-mixing dual‑basin Gō model using the Multistate Bennett Acceptance Ratio”を掲載

2019年11月29日 学会から

日本生物物理学会欧文誌[Biophysics and Physicobiology]に以下の論文が新規掲載されました。

Ai Shinobu, Chigusa Kobayashi, Yasuhiro Matsunaga, Yuji Sugita “Building a macro-mixing dual‑basin Gō model using the Multistate Bennett Acceptance Ratio”

【Significance】
Building a macro-mixing dual basin Go model using MBAR

Structure‑based coarse‑grained (CG) Gō models are used with great success to sample protein dynamics on long time scales. Here, we combine two Gō type single‑basin potentials to sample conformational transitions between two states of a protein. CG models are highly parameter‑dependent and detecting appropriate parameters is a time‑consuming task. In this study, we propose a scheme for parameter refinement of CG models using the Multistate Bennett Acceptance Ratio (MBAR), a statistical weighing method. Using MBAR, free energy profiles can be calibrated without simulations. We demonstrate conformational transitions between two reaction states of soluble proteins by applying the scheme.

Biophysics and Physicobiology, Vol.16, 310-321
URL:https://doi.org/10.2142/biophysico.16.0_310


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