Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran.
Department of Nanochemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran.
J Mol Model. 2022 Jan 11;28(2):32. doi: 10.1007/s00894-021-04947-2.
Investigation of complexes of nanostructured materials and biomolecules has attracted much attention by various researchers as it can contribute to coherent growth and extended application of nanostructures in different technologies. In this research, following a comprehensive approach, we examined the interaction between different amino acids and metal-organic frameworks (MOFs) at atomic scale using computational chemistry. For this purpose, we employed the density functional theory (DFT-D2) calculations to afford a molecular description of the interaction properties of the amino acids and MOF-5 by examining the interaction energy and the electronic structure of the amino acid/MOF complexes. We found strong interactions between the amino acids and MOF through their polar groups as well as aromatic rings in the gas phase. However, our findings were significantly different in solvent media, where water molecules prevent the amino acids from approaching the active sites of MOF, causing weak attractions between them. The evaluation of nature of interaction between the amino acids and MOF by the atoms-in-molecules (AIM) theory shows that the electrostatic attractions are the main force contributing to bond formation between the interacting entities. Furthermore, our DFT-PBE model of theory was validated against the comprehensive MP2 quantum level of theory.
研究人员对纳米结构材料和生物分子复合物的研究引起了广泛关注，因为它有助于纳米结构在不同技术中的协调生长和广泛应用。在这项研究中，我们采用计算化学的方法，从综合的角度研究了不同氨基酸与金属有机骨架（MOFs）在原子尺度上的相互作用。为此，我们采用密度泛函理论（DFT-D2）计算，通过考察氨基酸/MOF 复合物的相互作用能和电子结构，对氨基酸与 MOF-5 的相互作用特性进行了分子描述。我们发现，在气相中，氨基酸通过其极性基团和芳环与 MOF 之间存在强烈的相互作用。然而，在溶剂介质中，我们的发现有很大的不同，水分子阻止氨基酸接近 MOF 的活性位点，导致它们之间的吸引力很弱。通过分子中的原子（AIM）理论对氨基酸和 MOF 之间相互作用的性质进行评估，结果表明静电吸引力是形成相互作用实体之间键合的主要作用力。此外，我们的 DFT-PBE 理论模型还与全面的 MP2 量子理论水平进行了验证。
