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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach
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Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach

机译：基于相互作用坐标的氢粘合强度的定量：一种新方法

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摘要

A new approach to quantify hydrogen bond strengths based on interaction coordinates (HBSBIC) is proposed and is very promising. In this research, it is assumed that the projected force field of the fictitious three atoms fragment (DHA) where D is the proton donor and A is the proton acceptor from the full molecular force field of the H-bonded complex characterizes the hydrogen bond. The "interaction coordinate (IC)" derived from the internal compliance matrix elements of this three-atom fragment measures how the DH covalent bond (its electron density) responds to constrained optimization when the HA hydrogen bond is stretched by a known amount (its electron density is perturbed by a specified amount). This response of the DH bond, based on how the IC depends on the electron density along the HA bond, is a measure of the hydrogen bond strength. The inter- and intramolecular hydrogen bond strengths for a variety of chemical and biological systems are reported. When defined and evaluated using the IC approach, the HBSBIC index leads to satisfactory results. Because this involves only a three-atom fragment for each hydrogen bond, the approach should open up new directions in the study of "appropriate small fragments" in large biomolecules.
机译：提出了一种基于相互作用坐标（HBSBIC）的量化氢键强度的新方法，非常有前途。在这项研究中，假设虚拟三个原子片段（DHA）的投射力场（DHA），其中D是质子供体，A是来自H键合复合物的全分子力场的质子受体表征氢键。来自该三个原子片段的内部顺从矩阵元件的“相互作用坐标（IC）”测量DH共价键（其电子密度）当HA氢键被已知量拉伸时，DH共价键（其电子密度）响应受约束的优化（其电子密度受到指定量的扰动。基于IC如何取决于沿HA键的电子密度的这种响应是氢键强度的量度。报道了各种化学和生物系统的间晶体和分子内氢键强度。使用IC方法定义和评估时，HBSBIC索引会导致令人满意的结果。因为这仅涉及每个氢键的三个原子片段，所以该方法应该在大型生物分子中的“适当的小片段”研究中开辟新的方向。

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