Abstract

The interactions that occur within hemeproteins are important for biological systems and they are of interest for understanding living systems. In this way, it is important to know the vibrational and electrostatic interactions in this system. In this article, a study is made using a new approach to describe the interaction between iron ions and carbon monoxide inside spherical cavities that mimic volumes of protein cavities in three different media (vacuum, water and ice). We use an alternative trial wavefunction as an ansatz in the Variational Method for the calculation of the energy for a confined ion–dipole system. This trial function is inspired by Supersymmetric Quantum Mechanics. One of the results obtained is the value of the ground state energy of this interaction in a vacuum inside a spherical cavity of radius approximately equal to 12 Bohr radius obtained by the Variational Method. This result is compared with the energy value obtained by the second order Moller–Plesset perturbative method and there is a difference of approximately 1.9 10\(^{-3}\) hartree (3.87\( \%\)).

Graphical abstract

中文翻译：

---

球形腔内铁离子与偶极一氧化碳之间的相互作用

摘要

血红蛋白内发生的相互作用对于生物系统很重要，对于理解生命系统也很重要。以这种方式，了解该系统中的振动和静电相互作用非常重要。在本文中，使用一种新方法进行了研究，以描述球形腔中铁离子与一氧化碳之间的相互作用，该相互作用模拟了三种不同介质（真空，水和冰）中蛋白质腔的体积。我们使用替代的试验波函数作为ansatz在变分法中计算受限离子-偶极子系统的能量。该试用功能受到超对称量子力学的启发。所获得的结果之一是在真空中的球形腔中此交互作用的基态能量的值，该球形腔的半径近似等于通过变分法获得的12 Bohr半径。将该结果与通过二阶Moller-Plesset微扰法获得的能量值进行比较，相差约1.9 10 \（^ {-3} \） hartree（3.87 \（\％\））。

图形概要