Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds
Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds
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DOI：
10.1103/physrevlett.86.4946
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发表时间：
2001-05-21
影响因子：
8.6
通讯作者：
Marx, D
中科院分区：
文献类型：
--
作者：
Tuckerman, ME;Marx, D
从理论上研究了丙二醛中质子通过几千卡/摩尔氢键势垒转移的量子效应。这种“中间势垒”质子转移过程在某些酶的催化活性中起着关键作用。即使在室温下，隧穿作用在该反应中也很重要。更重要的是，发现重分子框架原子的量子性质大大增强了质子隧穿。这些发现对诸如生物分子等复杂系统中质子转移的常见建模策略具有深远的意义。
Quantum effects on proton transfer through barriers of several kcal/mol in hydrogen bonds are investigated theoretically in malonaldehyde. Such "intermediate-barrier" proton transfer processes play a key role in the catalytic activity of some enzymes. Tunneling is shown to be significant in this reaction even at room temperature. More importantly, the quantum nature of the heavy molecular frame atoms is found to substantially enhance proton tunneling. These findings have far-reaching implications for common modeling strategies of proton transfer in complex systems such as biomolecules.