Boča Roman, Štofko Juraj, Imrich Richard
University of SS Cyril and Methodius, Faculty of Health Science, 917 01 Trnava, Slovakia.
ACS Omega. 2023 Jul 25;8(31):28577-28582. doi: 10.1021/acsomega.3c02972. eCollection 2023 Aug 8.
o calculations of HF+MP2 and DFT-B3LYP quality have been used in calculating the molecular geometries and properties of neutral and charged molecules of glycine in amino acid as well as zwitterionic forms. A traditional set of molecular descriptors has been enriched by the molecular chemical potential, expressed the Mulliken electronegativity, and Pearson's chemical hardness. In the global energy minimum, the complete vibrational analysis allowed evaluating the standard Gibbs energy and related thermodynamic quantities.
在计算氨基酸中甘氨酸中性和带电分子以及两性离子形式的分子几何结构和性质时，使用了HF + MP2和DFT - B3LYP质量的计算方法。一组传统的分子描述符通过分子化学势、以穆利肯电负性表示的量以及皮尔逊化学硬度得到了丰富。在全局能量最小值处，完整的振动分析允许评估标准吉布斯自由能和相关的热力学量。
