Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

Arifin; Daisuke Yokogawa; Udo Schnupf; Stephan Irle

doi:10.1021/acs.jpcb.7b10270

Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

Arifin, Daisuke Yokogawa, Udo Schnupf, Stephan Irle

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H₂O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute-solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.

Original language	English
Pages (from-to)	290-296
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	122
Issue number	1
DOIs	https://doi.org/10.1021/acs.jpcb.7b10270
State	Published - Jan 11 2018
Externally published	Yes

Funding

The authors thank the G30 Program Nagoya at University supported by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) and the Nagoya University Program for Leading Graduate Schools-Integrative Graduate Education and Research (IGER) Program in Green Natural Science for the financial supports. D.Y. thanks the Grant-in-Aid for Young Scientists B (No. 24750015) and Scientific Research (c) (No. 15K05385).

Funders	Funder number
IGER	24750015
Nagoya University Program for Leading Graduate Schools-Integrative Graduate Education and Research
Japan Society for the Promotion of Science	15K05385
Ministry of Education, Culture, Sports, Science and Technology

Access to Document

10.1021/acs.jpcb.7b10270

Cite this

@article{452ae8b71f7140649426ad8c2aab1701,

title = "Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences",

abstract = "The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute-solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.",

author = "Arifin and Daisuke Yokogawa and Udo Schnupf and Stephan Irle",

note = "Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2018",

month = jan,

day = "11",

doi = "10.1021/acs.jpcb.7b10270",

language = "English",

volume = "122",

pages = "290--296",

journal = "Journal of Physical Chemistry B",

issn = "1520-6106",

publisher = "American Chemical Society",

number = "1",

}

TY - JOUR

T1 - Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

AU - Arifin,

AU - Yokogawa, Daisuke

AU - Schnupf, Udo

AU - Irle, Stephan

PY - 2018/1/11

Y1 - 2018/1/11

N2 - The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute-solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.

AB - The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute-solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.

UR - http://www.scopus.com/inward/record.url?scp=85040610851&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcb.7b10270

DO - 10.1021/acs.jpcb.7b10270

M3 - Article

C2 - 29271652

AN - SCOPUS:85040610851

SN - 1520-6106

VL - 122

SP - 290

EP - 296

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

IS - 1

ER -

Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this