A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2591-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2591-7 | ||
| 245 | 0 | 2 | |a A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule |h [Elektronische Daten] |c [Mariana Kozlowska, Jakub Goclon, Pawel Rodziewicz] |
| 520 | 3 | |a Ranitidine is a histamine H2-receptor antagonist that reduces gastric acid secretion. We studied the flexibility of the ranitidine molecule with the special focus on the network of diverse intramolecular hydrogen bonds: N-H ⋯O, N-H ⋯N, C-H ⋯O, C-H ⋯N and N-H ⋯S. We performed static density functional theory calculations of global and local minima and analyzed their stability at finite temperature in the Car-Parrinello molecular dynamics simulations. We observed intramolecular H-bonds breaking/formation crucial for the structural rearrangements leading to the folding process. The lifetimes of the closed structures of ranitidine were also estimated. The existence of hydrogen bonds and their strength were confirmed on the basis of topological parameters in the bond critical points utilizing Quantum Theory of Atoms in Molecules. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ranitidine |2 nationallicence | |
| 690 | 7 | |a Intramolecular hydrogen bonds |2 nationallicence | |
| 690 | 7 | |a AIM analysis |2 nationallicence | |
| 690 | 7 | |a Car-Parrinello molecular dynamics |2 nationallicence | |
| 690 | 7 | |a Structural flexibility |2 nationallicence | |
| 700 | 1 | |a Kozlowska |D Mariana |u Institute of Chemistry, University of Bialystok, Hurtowa 1, 15-399, Bialystok, Poland |4 aut | |
| 700 | 1 | |a Goclon |D Jakub |u Interdisciplinary Center for Molecular Materials (ICMM), and Computer-Chemistry-Center (CCC), Friedrich-Alexander-University Erlangen-Nürnberg, Nägelsbachstr. 25, 91052, Erlangen, Germany |4 aut | |
| 700 | 1 | |a Rodziewicz |D Pawel |u Institute of Chemistry, University of Bialystok, Hurtowa 1, 15-399, Bialystok, Poland |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-11 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2591-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2591-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kozlowska |D Mariana |u Institute of Chemistry, University of Bialystok, Hurtowa 1, 15-399, Bialystok, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Goclon |D Jakub |u Interdisciplinary Center for Molecular Materials (ICMM), and Computer-Chemistry-Center (CCC), Friedrich-Alexander-University Erlangen-Nürnberg, Nägelsbachstr. 25, 91052, Erlangen, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rodziewicz |D Pawel |u Institute of Chemistry, University of Bialystok, Hurtowa 1, 15-399, Bialystok, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-11 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||