Abstract Experimental Fourier Transform Infra-Red spectrum and Fourier Transform Raman spectrum with Micro Raman spectrum of the N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl Ester have been analyzed for molecular structural determination. A hybrid Becke's three-parameter technique with the Lee-Yang-Par correlation method of Density functional theory with 6-311++G(d,p) basic set was used for the investigations on quantum computational spectroscopic calculations. Chemical stabilization energy associated with hyper-conjugative interactions with polarization coefficients and natural Lewis structures were determined by Natural bond orbital analysis. Molecular dynamic simulations with global reactive descriptors were obtained by calculated Frontier molecular orbital orbitals energies. The charge density distribution has been visualized by electrostatic potential surfaces. Local reactive behaviors of the chemical compound with the graphical representation of the Fukui functions were obtained. The UltraViolet-Visible light absorptions with different electronic excitations were constructed by the method of Time-dependent DFT. Molecular docking was introduced for N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl Ester into different proteins (1ITO, 2ZCO, 1J1J, and COVID-19 proteins).

中文翻译：

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在 N-苄氧羰基-L-天冬氨酸 1-苄酯的生物学研究下，利用红外和拉曼实验证据对结构验证进行计算光谱研究、紫外可见激发的投影、自然键轨道解释和分子对接研究

摘要 对 N-苄氧羰基-L-天冬氨酸 1-苄酯的实验傅里叶变换红外光谱和傅里叶变换拉曼光谱与微拉曼光谱进行了分析，用于分子结构测定。混合贝克的三参数技术与密度泛函理论的 Lee-Yang-Par 相关方法和 6-311++G(d,p) 基本集用于研究量子计算光谱计算。通过自然键轨道分析确定与极化系数和自然路易斯结构的超共轭相互作用相关的化学稳定能。通过计算前沿分子轨道轨道能量获得具有全局反应描述符的分子动力学模拟。电荷密度分布已通过静电势面可视化。获得了具有 Fukui 函数图形表示的化合物的局部反应行为。不同电子激发下的紫外-可见光吸收是通过时间相关的DFT方法构建的。N-Benzyloxycarbonyl-L-Aspartic acid 1-Benzyl Ester 的分子对接被引入不同的蛋白质（1ITO、2ZCO、1J1J 和 COVID-19 蛋白质）中。