Boon Greet, Van Alsenoy Christian, De Proft Frank, Bultinck Patrick, Geerlings Paul
Free University of Brussels (VUB), Faculteit Wetenschappen, Eenheid Algemene Chemie (ALGC), Pleinlaan 2, B-1050 Brussels, Belgium.
J Phys Chem A. 2006 Apr 20;110(15):5114-20. doi: 10.1021/jp060226+.
Molecular quantum similarity is evaluated for enantiomers in the case of molecules showing conformational flexibility, using our earlier proposed Boltzmann weighted similarity index. The conformers of the enantiomers of the amino acids alanine, asparagine, cysteine, leucine, serine, and valine were examined. Next to studying global indices, the evaluation of local similarity is carried out using our earlier proposed local similarity index based on the Hirshfeld partitioning, to further illustrate Mezey's holographic electron density theorem in chiral systems and to quantify dissimilarity of enantiomers.
对于具有构象灵活性的分子的对映体，使用我们之前提出的玻尔兹曼加权相似性指数来评估分子量子相似性。研究了丙氨酸、天冬酰胺、半胱氨酸、亮氨酸、丝氨酸和缬氨酸等氨基酸对映体的构象。除了研究全局指数外，还使用我们之前基于赫希菲尔德划分提出的局部相似性指数来进行局部相似性评估，以进一步说明梅泽伊的手性系统全息电子密度定理并量化对映体的差异。
