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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26184
|2 doi
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|a pubmed25n1023.xml
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|a (DE-627)NLM307015548
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|a (NLM)32109325
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Hernández, Belén
|e verfasserin
|4 aut
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|a Aspartate
|b An interesting model for analyzing dipole-ion and ion pair interactions through its oppositely charged amine and acid groups
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 14.06.2021
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|a Date Revised 14.06.2021
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2020 Wiley Periodicals, Inc.
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|a Anionic species of aspartic acid, Asp- , having a zwitterionic backbone and a deprotonated side chain, appears to be a good example for analyzing dipole-ion and ion pair interactions. Density functional theory calculations were herein performed to investigate the low energy conformers of Asp- embedded in a dielectric continuum modeling an aqueous environment, through a scan of the potential energy as a function of the side chain (χ1 , χ2 ) torsion angles. The most energetically favorable conformers having g+ g- and g- g+ side chain orientations are found to be stabilized by charge-enhanced intramolecular H-bonding involving the positively charged ( NH3+ ) and the two negatively charged (COO- ) groups. These conformers were further used to analyze Asp- + nW clusters (W: water, n = 1 or 3), and Asp- /Asp- pair formation. COO- groups were found to be the most attractive sites for hosting a water molecule (binding energy: -6.0 ± 1.5 kcal/mol), compared to NH3+ groups (binding energy: -4.7 ± 1.1 kcal/mol). Energy separation between g+ g- and g- g+ conformers increases upon explicit hydration. Asp- /Asp- ion pairs, stabilized by the interaction between the NH3+ group of a partner and the COO- group of the other, shows a quite constant binding energy (-8.1 ± 0.2 kcal/mol), whatever the pair type, and the relative orientation of the two interacting partners. This study suggests a first step to achieve a more realistic image of intermolecular interactions in aqueous environment, especially upon increasing concentration. It can also be considered as a preliminary attempt to assess the interactions of the Lys+ …Asp- /Glu- ion pairs stabilizing intra- and interchain interactions in proteins
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|a Journal Article
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|a aspartic acid
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|a charge-enhanced H-bonding
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|a density functional theory calculations
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|a dipole-ion interactions
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|a energy landscape
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|a hydration
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|a ion pair interactions
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|a Amines
|2 NLM
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| 650 |
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|a Ions
|2 NLM
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| 650 |
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|a Aspartic Acid
|2 NLM
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| 650 |
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|a 30KYC7MIAI
|2 NLM
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1 |
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|a Pflüger, Fernando
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ghomi, Mahmoud
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 14 vom: 30. Mai, Seite 1402-1410
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:41
|g year:2020
|g number:14
|g day:30
|g month:05
|g pages:1402-1410
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|u http://dx.doi.org/10.1002/jcc.26184
|3 Volltext
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|d 41
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|h 1402-1410
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