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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Site-specific hydrogen-bonding interaction between N-acetylproline amide and protic solvent molecules: Comparisons of IR and VCD measurements with MD simulations
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Site-specific hydrogen-bonding interaction between N-acetylproline amide and protic solvent molecules: Comparisons of IR and VCD measurements with MD simulations

机译：N-乙酰基脯氨酸酰胺和质子溶剂分子之间的特定位置氢键相互作用：IR和VCD测量与MD模拟的比较

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摘要

The effects of solute-solvent interactions on solution structures of small peptides have been paid a great deal of attention. To study the effect of hydrogen-bonding interactions on peptide solution structures, we measured the amide I IR and VCD spectra of N-acetylproline amide (AP) in various protic solvents, i.e., D2O, MeOD, EtOD, and PrOD, and directly compared them with theoretically simulated ones. The numbers of protic solvent molecules hydrogen-bonded to the two peptide bonds in the AP were quantitatively determined by carrying out the molecular dynamics (MD) simulations and then compared with the spectral analyses of the experimentally measured amide I bands. The two peptides in the AP have different propensities of forming H-bonds with protic solvent molecules, and the H-bond population distribution is found to be strongly site-specific and solvent-dependent. However, it is found that adoption of the polyproline II (P-II) conformation by AP in protic solvents does not strongly depend on the hydrogen bond network-forming ability of protic solvents nor on the solvent polarity. We present a brief discussion on the validity as well as limitation of the currently available force field parameters used for the present MD simulation study.
机译：溶质-溶剂相互作用对小肽溶液结构的影响已引起广泛关注。为了研究氢键相互作用对肽溶液结构的影响，我们在各种质子溶剂（D2O，MeOD，EtOD和PrOD）中测量了N-乙酰脯氨酸酰胺（AP）的酰胺I IR和VCD光谱，并直接进行了比较他们与理论上模拟的。通过进行分子动力学（MD）模拟，定量确定了氢键合在AP中两个肽键上的质子溶剂分子的数量，然后将其与实验测得的酰胺I条带的光谱分析进行比较。 AP中的两种肽具有与质子溶剂分子形成H键的不同倾向，并且发现H键的种群分布具有很强的位点特异性和溶剂依赖性。然而，发现质子溶剂中AP对聚脯氨酸II（P-II）构象的采用不强烈取决于质子溶剂的氢键网络形成能力或溶剂极性。我们对当前的MD模拟研究中使用的力场参数的有效性和局限性进行简要讨论。

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