Force Field Model of Periodic Trends in Biomolecular Halogen Bonds.
Force Field Model of Periodic Trends in Biomolecular Halogen Bonds.
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DOI：
10.1021/jp509003r
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发表时间：
2015-07-23
期刊：
影响因子：
--
通讯作者：
Rappé AK
中科院分区：
文献类型：
--
作者：
Scholfield MR;Ford MC;Vander Zanden CM;Billman MM;Ho PS;Rappé AK
非共价相互作用的研究现在被定义为卤素键（x键），已成为实验和理论化学中发展最快的领域之一，其作为设计工具的应用非常广泛。这种相互作用在生物学中的重要性直到最近才被认识到，但现在在药物化学中已变得重要。我们之前已经推导出一组经验势能函数来模拟生物分子x键（BXBs）中溴的结构-能量关系。在这里，我们将bxb （ffBXB）的力场扩展到通常形成稳定x键的卤素（Cl， Br和I）。ffBXB计算能量与从实验DNA结系统中确定的显式BXB能量表现出显著的一对一线性关系，从而验证了该方法和模型。由此产生的参数使我们能够根据卤素原子的定义良好的物理性质来解释bxb的稳定作用，包括它们的大小、形状和电荷，并显示出沿第七族元素列可预测的周期性趋势。因此，我们已经建立了ffBXB作为精确的计算工具，可以应用于，例如，针对临床重要靶点和新的生物分子基材料的新治疗化合物的设计。
The study of the noncovalent interaction now defined as a halogen bond (X-bond) has become one of the fastest growing areas in experimental and theoretical chemistry—its applications as a design tool are highly extensive. The significance of the interaction in biology has only recently been recognized, but has now become important in medicinal chemistry. We had previously derived a set of empirical potential energy functions to model the structure-energy relationships for bromines in biomolecular X-bonds (BXBs). Here, we have extended this force field for BXBs (ffBXB) to the halogens (Cl, Br, and I) that are commonly seen to form stable X-bonds. The ffBXB calculated energies show a remarkable one-to-one linear relationship to explicit BXB energies determined from an experimental DNA junction system, thereby validating the approach and the model. The resulting parameters allow us to interpret the stabilizing effects of BXBs in terms of well-defined physical properties of the halogen atoms, including their size, shape, and charge, showing periodic trends that are predictable along the Group VII column of elements. Consequently, we have established the ffBXB as accurate computational tool that can be applied to, for example, for the design of new therapeutic compounds against clinically important targets and new biomolecular based materials.
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影响因子：
3.1
作者：
Lieffrig, Julien;Le Pennec, Ronan;Fourmigue, Marc
通讯作者：
Fourmigue, Marc
影响因子：
2.2
作者：
Clark, Timothy;Hennemann, Matthias;Politzer, Peter
通讯作者：
Politzer, Peter
影响因子：
--
作者：
BONDI, A
通讯作者：
BONDI, A
影响因子：
1.1
作者：
Murray, Jane S.;Riley, Kevin E.;Clark, Timothy
通讯作者：
Clark, Timothy
影响因子：
15
作者：
Chudzinski, Michael G.;McClary, Corey A.;Taylor, Mark S.
通讯作者：
Taylor, Mark S.