Document Detail


Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents.
MedLine Citation:
PMID:  23756829     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Glucopyranose is the most stable form of glucose in solution. Identification of molecular structure of glucopyranose is very important because of its biological and synthetic significance; it is not an easy task because of the large number of possible configurations. Relative energies of exocyclic hydroxymethyl rotamers and α-β anomers of D-glucopyranose have been determined at the reference MP2/6-31G(d,p) level geometry by ab initio calculations at the infinite basis set limit of MP2 approach and with inclusion of CCSD(T) correction term evaluated with the aug-cc-pVDZ basis set in vacuum, water, dimethylsulfoxide, tetrahydrofurane and ethanol. The infinite basis set limit of MP2 level was determined by two point extrapolation using aug-cc-pVTZ and aug-cc-pVQZ basis sets. Solvent effects, relative energies and binding energies have been considered applying explicit calculations and implicit solvent models.
Authors:
Sedat Karabulut; Jerzy Leszczynski
Related Documents :
19852509 - Rapid deposition of hydrophobic nanoparticle monolayers onto hydrophilic surfaces from ...
24429419 - Mesoporous cnt@tio2-c nanocable with extremely durable high rate capability for lithium...
15196649 - Development and evaluation of the tablets coated with the novel formulation termed thin...
18464399 - Vacuum arc deposition of nanostructured multilayer coatings for biomedical applications.
17298989 - Seed anatomy and water uptake in relation to seed dormancy in opuntia tomentosa (cactac...
24088519 - Miscibility behavior of sphingomyelin with phytosterol derivatives by a langmuir monola...
24423839 - Energy response of ebt3 radiochromic films: implications for dosimetry in kilovoltage r...
18520009 - Implications and potential applications of bactericidal fullerene water suspensions: ef...
23814479 - Phototransformations of dinitropyrene isomers on models of the atmospheric particulate ...
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-6-12
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jun 
Date Detail:
Created Date:  2013-6-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Faculty of Science and Literature, Department of Chemistry, Balikesir University, Balikesir, Turkey, sedatk@balikesir.edu.tr.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  Agonist activated PKC?II translocation and modulation of cardiac myocyte contractile function.
Next Document:  Effects of isolated locomotor muscle fatigue on pacing and time trial performance.