Computational study of inelastic neutron scattering vibrational spectra of water clusters and their relevance to hydration water in proteins

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• 作者：Juergen Eckert ; ^{juergen@usf.edu}
• 关键词：Water clusters ; Vibrational spectra ; Inelastic neutron scattering ; Protein hydration water
• 刊名：Biochimica et Biophysica Acta (BBA) - General Subjects
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：1861
• 期：1
• 页码：3564-3572
• 全文大小：2209 K
• 卷排序：1861

文摘

Structural information on hydration water from neutron diffraction is used to define small water clusters in proteins. Inelastic neutron scattering vibrational spectra are calculated for model water clusters in various coordination environments. INS spectra for a combination of such small clusters resemble those observed for low hydration levels. Increased hydration levels produce more four-coordinate water molecules in larger clusters. Only very large clusters can result in ice-like INS spectra.