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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Observation of quantum signature in rivastigmine chemical bond break-up and quantum energetics, spectral studies of anti-Alzheimer inhibitors
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Observation of quantum signature in rivastigmine chemical bond break-up and quantum energetics, spectral studies of anti-Alzheimer inhibitors

机译：抗阿尔茨海默抑制剂的抗阿尔茨米尔抑制剂的光谱研究观察量子签名。

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Semi-empirical calculations on the torsion potential for dihedral angle of rivastigmine linking NAP and Carbamyle moieties consistently show regions of several discontinuities and a cusp indicating molecular instability and eventual break-up of rivastigmine observed in the X-ray structure. The phenomena can be explained both by definition of large classical force or quantum nature of chemical bond break-up. Also, to better understand the molecular properties and quantum energetics of the inhibitor molecules, we have performed several ab initio based calculations on all four inhibitors at equilibrium geometry, in ground state and gas phase using the density functional theory level wB97X/6-31G* and HF/6-31G*. A number of properties like computational vibrational (IR), Raman and nuclear magnetic resonance (NMR) spectra as well as HOMO and LUMO orbital energies at optimized geometries have been computed by SPARTAN16 and Gaussian16 utilities. Also, the thermodynamic and QSAR properties of the inhibitors have been assessed and compared by a number of different semi-quantum, Hartree-Fock and density functional methods. The theoretical NMR and IR spectra have been benchmarked against experimental spectrum to compare and assess suitability of the computational methodologies and basis set levels for the calculations. Communicated by Ramaswamy H. Sarma
机译：对连接NAP和氨甲酰部分的利瓦斯汀二面角扭转势的半经验计算一致显示了几个不连续区域和尖点，表明在X射线结构中观察到的分子不稳定性和利瓦斯汀的最终断裂。这些现象既可以用大经典力的定义来解释，也可以用化学键断裂的量子性质来解释。此外，为了更好地理解抑制剂分子的分子性质和量子能量学，我们使用密度泛函理论水平wB97X/6-31G*和HF/6-31G*在平衡几何、基态和气相对所有四种抑制剂进行了几次基于从头算的计算。SPARTAN16和Gaussian16实用程序计算了许多性质，如计算振动（IR）、拉曼和核磁共振（NMR）光谱，以及优化几何结构下的HOMO和LUMO轨道能量。此外，还通过一些不同的半量子、Hartree-Fock和密度泛函方法对抑制剂的热力学和QSAR性质进行了评估和比较。理论NMR和IR光谱已与实验光谱进行了基准测试，以比较和评估计算方法和计算基础水平的适用性。由Ramaswamy H.Sarma传达

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