Title : Chiral differentiation of l- and d-penicillamine by β-cyclodextrin: Investigated by IRMPD spectroscopy and theoretical simulations.

Pub. Date : 2020 Nov 5

PMID : 32623304






5 Functional Relationships(s)
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1 It is found that the featured vibrations of [beta-CD + l-Peni + H]+ are more red-shifted than those of [beta-CD + d-Peni + H]+. Penicillamine ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens
2 It is found that the featured vibrations of [beta-CD + l-Peni + H]+ are more red-shifted than those of [beta-CD + d-Peni + H]+. Penicillamine ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens
3 Through DFT calculations on the complex configurations sampled from molecular dynamics simulations, d-Peni is found embedded inside beta-CD with a lower free energy of 11.5 kJ mol-1 in the lowest configuration than that of the lowest [beta-CD + l-Peni + H]+ configuration, in which l-Peni is found lying upon the beta-CD. Penicillamine ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens
4 Through DFT calculations on the complex configurations sampled from molecular dynamics simulations, d-Peni is found embedded inside beta-CD with a lower free energy of 11.5 kJ mol-1 in the lowest configuration than that of the lowest [beta-CD + l-Peni + H]+ configuration, in which l-Peni is found lying upon the beta-CD. Penicillamine ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens
5 Through DFT calculations on the complex configurations sampled from molecular dynamics simulations, d-Peni is found embedded inside beta-CD with a lower free energy of 11.5 kJ mol-1 in the lowest configuration than that of the lowest [beta-CD + l-Peni + H]+ configuration, in which l-Peni is found lying upon the beta-CD. Penicillamine ACD shelterin complex subunit and telomerase recruitment factor Homo sapiens