Study of molecular quantum similarity of enantiomers of amino acids.
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.
Boon
Greet
G
Free University of Brussels (VUB), Faculteit Wetenschappen, Eenheid Algemene Chemie (ALGC), Pleinlaan 2, B-1050 Brussels, Belgium.
Van Alsenoy
Christian
C
De Proft
Frank
F
Bultinck
Patrick
P
Geerlings
Paul
P
D000596:Amino Acids / Q000737:chemistry*; D003198:Computer Simulation; D008968:Molecular Conformation; D011789:Quantum Theory; D013237:Stereoisomerism
D000596:Amino Acids