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Hydrophilic Solvation Dominates the Terahertz Fingerprint of Amino Acids in Water
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-01-18 00:00:00 , DOI: 10.1021/acs.jpcb.7b08563 Alexander Esser 1 , Harald Forbert 2 , Federico Sebastiani 3 , Gerhard Schwaab 3 , Martina Havenith 3 , Dominik Marx 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-01-18 00:00:00 , DOI: 10.1021/acs.jpcb.7b08563 Alexander Esser 1 , Harald Forbert 2 , Federico Sebastiani 3 , Gerhard Schwaab 3 , Martina Havenith 3 , Dominik Marx 1
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Spectroscopy in the terahertz frequency regime is a sensitive tool to probe solvation-induced effects in aqueous solutions. Yet, a systematic understanding of spectral lineshapes as a result of distinct solvation contributions remains terra incognita. We demonstrate that modularization of amino acids in terms of functional groups allows us to compute their distinct contributions to the total terahertz response. Introducing the molecular cross-correlation analysis method provides unique access to these site-specific contributions. Equivalent groups in different amino acids lead to look-alike spectral contributions, whereas side chains cause characteristic but additive complexities. Specifically, hydrophilic solvation of the zwitterionic groups in valine and glycine leads to similar terahertz responses which are fully decoupled from the side chain. The terahertz response due to H-bonding within the large hydrophobic solvation shell of valine turns out to be nearly indistinguishable from that in bulk water in direct comparison to the changes imposed by the charged functional groups that form strong H-bonds with their hydration shells. Thus, the hydrophilic groups and their solvation shells dominate the terahertz absorption difference, while on the same intensity scale, the influence of hydrophobic water can be neglected.
中文翻译：
亲水溶剂化控制水中氨基酸的太赫兹指纹
太赫兹频率范围内的光谱学是探测水溶液中溶剂化作用的灵敏工具。然而，由于独特的溶剂化作用，对光谱线形的系统理解仍然是未知的。。我们证明，根据功能基团对氨基酸进行模块化可以使我们计算其对总太赫兹响应的独特贡献。引入分子互相关分析方法可提供对这些特定于位点的贡献的独特途径。不同氨基酸中的等效基团导致相似的光谱贡献，而侧链引起特征性但加成复杂性。具体而言，缬氨酸和甘氨酸中两性离子基团的亲水性溶剂化导致相似的太赫兹响应，该响应完全从侧链上解偶联。与直接与水合壳形成强氢键的带电官能团所施加的变化相比，缬氨酸的大疏水溶剂化壳内的氢键引起的太赫兹响应与散装水中的响应几乎不可区分。因此，亲水基团及其溶剂化壳决定了太赫兹吸收差异，而在相同的强度范围内，可以忽略疏水水的影响。
更新日期：2018-01-18
中文翻译：
亲水溶剂化控制水中氨基酸的太赫兹指纹
太赫兹频率范围内的光谱学是探测水溶液中溶剂化作用的灵敏工具。然而，由于独特的溶剂化作用，对光谱线形的系统理解仍然是未知的。。我们证明，根据功能基团对氨基酸进行模块化可以使我们计算其对总太赫兹响应的独特贡献。引入分子互相关分析方法可提供对这些特定于位点的贡献的独特途径。不同氨基酸中的等效基团导致相似的光谱贡献，而侧链引起特征性但加成复杂性。具体而言，缬氨酸和甘氨酸中两性离子基团的亲水性溶剂化导致相似的太赫兹响应，该响应完全从侧链上解偶联。与直接与水合壳形成强氢键的带电官能团所施加的变化相比，缬氨酸的大疏水溶剂化壳内的氢键引起的太赫兹响应与散装水中的响应几乎不可区分。因此，亲水基团及其溶剂化壳决定了太赫兹吸收差异，而在相同的强度范围内，可以忽略疏水水的影响。
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