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Protein dynamics and hydration studied by inelastic neutron scattering and molecular dynamics simulation

中性子非弾性散乱と分子シミュレーションによる蛋白質ダイナミクスと水和の研究

中川 洋   

Nakagawa, Hiroshi

中性子非弾性散乱は、水環境の生理的条件下での蛋白質の熱揺らぎを観測でき、溶媒とカップルした蛋白質ダイナミクスに重要な、テラヘルツ領域の低振動ダイナミクスを観測できる手法である。重水素化による蛋白質と水和水の分離観測や、分子シミュレーションを援用した水和水の構造とダイナミクスの相補的な解析は、蛋白質の水和研究に有効である。蛋白質の動力学転移は、蛋白質表面に広がった水和水ネットワークの揺らぎとカップルしている。中性子非弾性散乱による蛋白質の水和とガラス化の研究は、蛋白質物理学の基礎科学だけでなく、分子生物学や食品科学にも重要な知見を与えると期待できる。

Inelastic neutron scattering can measure the protein thermal fluctuations under the physiological conditions with aqueous environment, and is the powerful method to observe the low-energy protein dynamics in THz region, which is essential for the solvent-coupled protein dynamics. The selective observation of protein and hydration water by deuteration, and the complementary analysis of hydration structure and dynamics with molecular dynamics simulation are effective methods for studying the protein hydration. Protein dynamical transition is coupled with the fluctuation of the hydration water network covered over the protein surface. The hydration and vitrification of protein studied by inelastic scattering can be expected to give fruitful information not only for a basic science of protein physics but also for a molecular biology and an application for a food science.

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