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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Why 1-NH and 3-NH Protons of D-Biotin Exhibit Different Activities in Aqueous Solution
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Why 1-NH and 3-NH Protons of D-Biotin Exhibit Different Activities in Aqueous Solution

机译：为什么D-生物素的1-NH和3-NH质子在水溶液中表现出不同的活性

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摘要

Quantum chemical calculations, combined with the molecular dynamics results, have been employed to explain why the 1- and 3-NH protons of biotin exhibit different activities in aqueous solution. They suggested that the relative proportion of the three different conformations of biotin in the solution was responsible for different activities of the two amide protons of biotin. The relative activity of the two amide protons calculated by theoretical work here is 6, which is in good agreement with the experimental data, which is 5, reinforcing the viewpoint that biotin jumps between the three conformations in aqueous solution and the relative proportion of extended, semifolded, and folded biotin in water is 24:3.6:1. The method for computing the relative activity of the two amide protons of biotin in water here may be used to predict the relative activity in other solutions. The behavior of biotin in aqueous solution may be helpful for better understanding the unusual strong biotin—(strept)avidin binding.
机译：量子化学计算，结合分子动力学结果，已被用来解释为什么生物素的1-和3-NH质子在水溶液中表现出不同的活性。他们认为，溶液中三种不同构象的生物素的相对比例是造成两种生物素酰胺质子活性不同的原因。此处通过理论工作计算得出的两个酰胺质子的相对活性为6，与实验数据为5吻合得很好，强化了以下观点：生物素在水溶液中的三种构象之间跳跃，并且伸展的相对比例增加，半折叠的生物素在水中的比例为24：3.6：1。这里用于计算水中生物素的两个酰胺质子的相对活性的方法可用于预测其他溶液中的相对活性。水溶液中生物素的行为可能有助于更好地理解异常强烈的生物素-（链）亲和素结合。

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