Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment-Reference-Cited by-同舟云学术

Performance of the SCC-DFTB Model for Description of Five-Membered Ring Carbohydrate Conformations: Comparison to Force Fields, High-Level Electronic Structure Methods, and Experiment

Published:2012-06-26 Issue:7 Volume:8 Page:2412-2423
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Islam Shahidul M.¹,Roy Pierre-Nicholas¹

Affiliation:

1. Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200789w

Reference90 articles.

1. Saenger, W.Principles of Nucleic Acid Structure;Spring-Verlag:New York, 1984; pp1–556.

2. Synthesis and conformational analysis of arabinofuranosides, galactofuranosides and fructofuranosides

3. Chemistry and biology of arabinofuranosyl- and galactofuranosyl-containing polysaccharides

4. Minnikin, D. E.The Biology of the Mycobacteria;Ratledge, C.; Stanford, J., Eds.Academic Press:London, 1982; Vol.1, pp95–184.

5. Arabinofuranosyl Oligosaccharides from Mycobacteria: Synthesis and Effect of Glycosylation on Ring Conformation and Hydroxymethyl Group Rotamer Populations

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