Chapter

Application to Biomolecular Systems

Wai-yim Ching and Paul Rulis

in Electronic Structure Methods for Complex Materials

Published in print May 2012 | ISBN: 9780199575800
Published online September 2012 | e-ISBN: 9780191740992 | DOI: http://dx.doi.org/10.1093/acprof:oso/9780199575800.003.0010
Application to Biomolecular Systems

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Biomolecular systems are inarguably among the most complex of all known materials systems. An atomic and molecular approach is rapidly become the norm for fundamental research in the life sciences because of its ability to unlock many of the mysteries of biochemical reactivity and physiological function. Ab initio calculations on real biomolecular systems up to the nanometer scale contain a minimum of several thousand atoms and are still formidable tasks. The OLCAO method is ideally suited to making such advancements because it is efficient for large systems and it is not restricted to any particular structures. In this chapter, we discuss several such examples. The first example is the vitamin B12 cobalamin, followed by periodic models of both single and double stranded B-DNA. This is followed by a discussion of results on models of one of the most common and important proteins, collagen. We end up with a brief projection of other systems that may be of interest.

Keywords: vitamin B12; cobalamins; DNA models; type I collagen; biomolecular systems

Chapter.  5469 words.  Illustrated.

Subjects: Condensed Matter Physics

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