Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates
- 30 November 1999
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 20 (15) , 1593-1603
- https://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1593::aid-jcc1>3.0.co;2-a
Abstract
No abstract availableKeywords
This publication has 30 references indexed in Scilit:
- Theoretical Studies of the Potential Energy Surfaces and Compositions of the d-Aldo- and d-KetohexosesJournal of the American Chemical Society, 1998
- Relative stability of alternative chair forms and hydroxymethyl conformations of β-d-glucopyranoseCarbohydrate Research, 1995
- Quantum chemical conformational analysis of glucose in aqueous solutionJournal of the American Chemical Society, 1993
- Ab Initio computed molecular structures and energies of the conformers of glucoseJournal of Computational Chemistry, 1992
- Recent studies of the anomeric effectTetrahedron, 1992
- Solvent effect on the anomeric equilibrium in D-glucose: a free energy simulation analysisJournal of the American Chemical Society, 1991
- Molecular dynamics simulations of .alpha.-D-glucose in aqueous solutionJournal of the American Chemical Society, 1989
- Conformational-energy calculations for oligosaccharides: a comparison of methods and a strategy of calculationCarbohydrate Research, 1986
- A molecular mechanics treatment of the anomeric effectJournal of Computational Chemistry, 1984
- Conformational analysis in carbohydrate chemistry. I. Conformational free energies. The conformations and α : β ratios of aldopyranoses in aqueous solutionAustralian Journal of Chemistry, 1968