Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution
The anomeric equilibrium of D-glucose in aqueous solution was studied by the extended reference interaction site model (XRISM) theory. In this study, all of the rotational degrees of freedom were considered upon the exocyclic hydroxyl and hydroxymethyl groups, namely 729 stereoisomers for each anome...
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| Дата: | 2007 |
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| Автор: | |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2007
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/118707 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution / T. Miyata // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 433-439. — Бібліогр.: 19 назв. — англ. |
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irk-123456789-1187072017-06-01T03:04:38Z Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution Miyata, T. The anomeric equilibrium of D-glucose in aqueous solution was studied by the extended reference interaction site model (XRISM) theory. In this study, all of the rotational degrees of freedom were considered upon the exocyclic hydroxyl and hydroxymethyl groups, namely 729 stereoisomers for each anomer. The free energy differences between the α and β anomers were calculated from partition functions. The XRISM theory predicts that β-D-glucose is more stable in aqueous solution than α-D-glucose, which agrees with an experimental result qualitatively. It is found that the solvation free energy stabilizes the β anomer more preferably than α, and that the intramolecular electrostatic energy of the β anomer in solution is remarkably higher than that of α. The β anomer in aqueous solution would favor an interaction with water molecules through hydrogen bonds, compared to the α anomer. В рамках розширеної теорiї базисних силових центрiв (XRISM) вивчається аномерична рiвновага D-глюкози у водних розчинах. В цих дослiдженнях всi обертовi ступенi вiльностi розглядаються для ексоциклiчних гiдроксильних та гiдроксометильних груп, зокрема 729 стереоiзомерiв для кожного аномера. Рiзницi вiльних енергiй α та β аномерiв розраховуються на основi функцiй розподiлу. XRISM теорiя передбачає, що β-D-глюкоза є стабiльнiшою у водному розчинi нiж α-D-глюкоза, що якiсно узгоджується з експериментальними даними. Встановлено, що вiльна енергiя сольватацiї краще стабiлiзує β-аномер нiж α-аномер та що внутрiмолекулярна електростатична енергiя β-аномеру в розчинi значно вища нiж у випадку -аномеру. β-аномер у водному розчинi є бiльш схильним до взаємодiї з молекулами води через водневi зв’язки, порiвняно з α-аномером. 2007 Article Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution / T. Miyata // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 433-439. — Бібліогр.: 19 назв. — англ. 1607-324X PACS: 82.60.-s, 82.60.Lf, 05.20.-y DOI:10.5488/CMP.10.3.433 http://dspace.nbuv.gov.ua/handle/123456789/118707 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
The anomeric equilibrium of D-glucose in aqueous solution was studied by the extended reference interaction site model (XRISM) theory. In this study, all of the rotational degrees of freedom were considered upon the exocyclic hydroxyl and hydroxymethyl groups, namely 729 stereoisomers for each anomer. The free energy differences between the α and β anomers were calculated from partition functions. The XRISM theory predicts
that β-D-glucose is more stable in aqueous solution than α-D-glucose, which agrees with an experimental result qualitatively. It is found that the solvation free energy stabilizes the β anomer more preferably than α, and that the intramolecular electrostatic energy of the β anomer in solution is remarkably higher than that of α.
The β anomer in aqueous solution would favor an interaction with water molecules through hydrogen bonds, compared to the α anomer. |
| format |
Article |
| author |
Miyata, T. |
| spellingShingle |
Miyata, T. Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution Condensed Matter Physics |
| author_facet |
Miyata, T. |
| author_sort |
Miyata, T. |
| title |
Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution |
| title_short |
Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution |
| title_full |
Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution |
| title_fullStr |
Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution |
| title_full_unstemmed |
Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution |
| title_sort |
reference interaction site model study on the anomeric equilibrium of d-glucose in aqueous solution |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2007 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/118707 |
| citation_txt |
Reference interaction site model study on the anomeric equilibrium of D-glucose in aqueous solution / T. Miyata // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 433-439. — Бібліогр.: 19 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT miyatat referenceinteractionsitemodelstudyontheanomericequilibriumofdglucoseinaqueoussolution |
| first_indexed |
2023-10-18T20:32:45Z |
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2023-10-18T20:32:45Z |
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1796150486391324672 |