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ARS Home » Midwest Area » Peoria, Illinois » National Center for Agricultural Utilization Research » Plant Polymer Research » Research » Publications at this Location » Publication #217274
Title: Ab initio modeling of carbohydrates: on the proper selection of computational methods and basis sets

Author
item Schnupf, Udo
item Willett, Julious
item BOSMA, WAYNE - BRADLEY UNIV CHEM DEPT
item Momany, Frank

Submitted to: American Chemical Society Abstracts
Publication Type: Abstract Only
Publication Acceptance Date: 1/12/2008
Publication Date: 2/15/2008
Citation: Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2008. Ab initio modeling of carbohydrates: on the proper selection of computational methods and basis sets. American Chemical Society Abstracts. xx.

Interpretive Summary:

Technical Abstract: With the development of faster computer hardware and quantum mechanical software it has become more feasible to study large carbohydrate molecules via quantum mechanical methods. In the past, studies of carbohydrates were restricted to empirical/semiempirical methods and Hartree Fock. In the last decade this has changed and more than ever carbohydrates are studied using Density Functional Theory (DFT) methods. The application of DFT methods for modeling carbohydrates generates a common question in the scientific community on how accurately energies, structures, and properties can be determined? A key question is: what DFT methods and basis sets should be use in order to produce a high quality result. In the current paper we address the issue of selecting a proper DFT method and optimal basis set for carbohydrates. In addition, we make some comparisons to MP2 and CCSD studies. Further, we will discuss the issue of selecting a useful conformational space to study carbohydrates.