Posts Tagged ‘solvation algorithms’

Why are α-helices in proteins mostly right handed?

Saturday, April 9th, 2011
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Understanding why and how proteins fold continues to be a grand challenge in science. I have described how Wrinch in 1936 made a bold proposal for the mechanism, which however flew in the face of much of then known chemistry. Linus Pauling took most of the credit (and a Nobel prize) when in a famous paper in 1951 he suggested a mechanism that involved (inter alia) the formation of what he termed α-helices. Jack Dunitz in 2001 wrote a must-read article on the topic of “Pauling’s Left-handed α-helix” (it is now known to be right handed).  I thought I would revisit this famous example with a calculation of my own and here I have used the ωB97XD/6-311G(d,p) DFT procedure to calculate some of the energy components of a small helix comprising (ala)6 in both left and right handed form.

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