Insights into the nature of intermolecular interactions in low-energy conformers of perindopril erbumine

0323558 - ÚMCH 2009 RIV GR eng C - Conference Paper (international conference)
Czernek, Jiří
Insights into the nature of intermolecular interactions in low-energy conformers of perindopril erbumine.
[Popis interakcí v nízkoležících konformerech perindopril erbuminu.]
Recent Advances in Mathematics and Computers in Biology and Chemistry. Athens: World Scientific and Engineerin Academy and Society, 2009 - (Mastorakis, N.; Croitoru, A.; Balas, V.; Son, E.; Mladenov, V.), s. 190-193. ISBN 978-960-474-062-8.
[WSEAS International Conference on Mathematics and Computers in Biology and Chemistry /10./. Prague (CZ), 23.03.2009-25.03.2009]
R&D Projects: GA AV ČR IAA400500602; GA MŠMT 2B08021
Institutional research plan: CEZ:AV0Z40500505
Keywords : perindopril erbumine * ab initio * conformation
Subject RIV: CF - Physical ; Theoretical Chemistry

The DF-SAPT-DFT approach has been employed to study the contributions to the interaction energy between perindopril and tert-butylamine parts of perindopril erbumine in the four structural arrangements, which have been previously described at the RI-MP2/SVP level of quantum chemical theory.

Metoda DF-SAPT-DFT byla použita pro studium příspěvků k interakční energii čtyř dříve popsaných RI-MP2/SVP struktur perindopril erbuminu.
Permanent Link: http://hdl.handle.net/11104/0171477