Matches in SemOpenAlex for { <https://semopenalex.org/work/W2024854211> ?p ?o ?g. }
Showing items 1 to 79 of
79
with 100 items per page.
- W2024854211 abstract "A conformational search in vacuum for a series of 1,3-substituted pyrrolidine derivatives has been performed using the AMBER, AM1, PM3, and MNDO methods. Conformational analysis of the pyrrolidine ligands suggests that these compounds could have many conformers that populate the low-energy minima on the potential energy surface (PES). The conformational space occupied by the ligands is large and, in vacuum, the rotation barriers of different flexible bonds have energies between 0.5 and thousands of kcal/mol. By optimization, most conformers have energy barriers of 0–5 kcal/mol; thus, they could interconvert easily to obtain better interactions in the receptor active site. Optimized conformers having energy barriers of >5 kcal/mol display bad geometries with very large bond lengths and deformed rings. Shapes and heights of rotation barriers obtained through COSMO–AM1 single-point calculations in water are similar to those obtained from single-point calculations in vacuum. However, in water the energy barriers are lower, allowing most conformers to convert in other low-energy conformers. The best conformers in vacuum and in water are different: the gas phase best conformer has a helical shape, while the best conformer in water has an extended shape. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
- W2024854211 created "2016-06-24" @default.
- W2024854211 creator A5009965452 @default.
- W2024854211 creator A5023108074 @default.
- W2024854211 creator A5071670073 @default.
- W2024854211 creator A5072287210 @default.
- W2024854211 date "2007-01-01" @default.
- W2024854211 modified "2023-09-26" @default.
- W2024854211 title "Conformational analysis for some nonclassical antagonists of histamine H3 receptor" @default.
- W2024854211 cites W1919779618 @default.
- W2024854211 cites W1988816448 @default.
- W2024854211 cites W1991607977 @default.
- W2024854211 cites W1998463685 @default.
- W2024854211 cites W2008605797 @default.
- W2024854211 cites W2016079923 @default.
- W2024854211 cites W2055563809 @default.
- W2024854211 cites W2085596664 @default.
- W2024854211 cites W2172294734 @default.
- W2024854211 doi "https://doi.org/10.1002/qua.21263" @default.
- W2024854211 hasPublicationYear "2007" @default.
- W2024854211 type Work @default.
- W2024854211 sameAs 2024854211 @default.
- W2024854211 citedByCount "0" @default.
- W2024854211 crossrefType "journal-article" @default.
- W2024854211 hasAuthorship W2024854211A5009965452 @default.
- W2024854211 hasAuthorship W2024854211A5023108074 @default.
- W2024854211 hasAuthorship W2024854211A5071670073 @default.
- W2024854211 hasAuthorship W2024854211A5072287210 @default.
- W2024854211 hasConcept C108797602 @default.
- W2024854211 hasConcept C115624301 @default.
- W2024854211 hasConcept C121332964 @default.
- W2024854211 hasConcept C147597530 @default.
- W2024854211 hasConcept C155860418 @default.
- W2024854211 hasConcept C178790620 @default.
- W2024854211 hasConcept C184779094 @default.
- W2024854211 hasConcept C185592680 @default.
- W2024854211 hasConcept C18705241 @default.
- W2024854211 hasConcept C2778153843 @default.
- W2024854211 hasConcept C2778851528 @default.
- W2024854211 hasConcept C2780263894 @default.
- W2024854211 hasConcept C32909587 @default.
- W2024854211 hasConcept C71240020 @default.
- W2024854211 hasConcept C8010536 @default.
- W2024854211 hasConcept C84551667 @default.
- W2024854211 hasConcept C97355855 @default.
- W2024854211 hasConceptScore W2024854211C108797602 @default.
- W2024854211 hasConceptScore W2024854211C115624301 @default.
- W2024854211 hasConceptScore W2024854211C121332964 @default.
- W2024854211 hasConceptScore W2024854211C147597530 @default.
- W2024854211 hasConceptScore W2024854211C155860418 @default.
- W2024854211 hasConceptScore W2024854211C178790620 @default.
- W2024854211 hasConceptScore W2024854211C184779094 @default.
- W2024854211 hasConceptScore W2024854211C185592680 @default.
- W2024854211 hasConceptScore W2024854211C18705241 @default.
- W2024854211 hasConceptScore W2024854211C2778153843 @default.
- W2024854211 hasConceptScore W2024854211C2778851528 @default.
- W2024854211 hasConceptScore W2024854211C2780263894 @default.
- W2024854211 hasConceptScore W2024854211C32909587 @default.
- W2024854211 hasConceptScore W2024854211C71240020 @default.
- W2024854211 hasConceptScore W2024854211C8010536 @default.
- W2024854211 hasConceptScore W2024854211C84551667 @default.
- W2024854211 hasConceptScore W2024854211C97355855 @default.
- W2024854211 hasLocation W20248542111 @default.
- W2024854211 hasOpenAccess W2024854211 @default.
- W2024854211 hasPrimaryLocation W20248542111 @default.
- W2024854211 hasRelatedWork W1970028894 @default.
- W2024854211 hasRelatedWork W1983461608 @default.
- W2024854211 hasRelatedWork W2005373223 @default.
- W2024854211 hasRelatedWork W2016805373 @default.
- W2024854211 hasRelatedWork W2053258311 @default.
- W2024854211 hasRelatedWork W2139335899 @default.
- W2024854211 hasRelatedWork W2205032983 @default.
- W2024854211 hasRelatedWork W2236454545 @default.
- W2024854211 hasRelatedWork W2407812270 @default.
- W2024854211 hasRelatedWork W2522836974 @default.
- W2024854211 isParatext "false" @default.
- W2024854211 isRetracted "false" @default.
- W2024854211 magId "2024854211" @default.
- W2024854211 workType "article" @default.