Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, 160 00 Prague 6, Czech Republic.
J Phys Chem B. 2023 Feb 9;127(5):1138-1143. doi: 10.1021/acs.jpcb.2c08270. Epub 2023 Feb 1.
Light and heavy water are often used interchangeably in spectroscopic experiments with the tacit assumption that the structure of the investigated biomolecule does not depend too much on employing one or the other solvent. While this may often be a good approximation, we demonstrate here using molecular dynamics simulations incorporating nuclear quantum effects via modification of the interaction potential that there are small but significant differences. Namely, as quantified and discussed in the present study, both proteins and biomembranes tend to be slightly more compact and rigid in DO than in HO, which reflects the stronger hydrogen bonding in the former solvent.
轻水和重水在光谱实验中经常被互换使用，其隐含的假设是被研究的生物分子的结构不会过于依赖于使用一种或另一种溶剂。虽然这通常是一个很好的近似，但我们在这里通过修改相互作用势来纳入核量子效应的分子动力学模拟表明，存在着微小但显著的差异。具体来说，正如本研究中所定量和讨论的，无论是蛋白质还是生物膜，在 DO 中都比在 HO 中稍微更紧凑和刚性，这反映了前者溶剂中更强的氢键。
