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NMR chemical shifts in amino acids: effects of environments in the condensed phase |
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| Authors: | Young-Gui Yoon Bernd G. Pfrommer Steven G. Louie Andrew Canning |
| Affiliation: | a Department of Physics, University of California at Berkeley, Berkeley, CA 94720, USA b Department of Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA c National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA |
| Abstract: | We present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. We explore the effects of environment on the chemical shifts in selected glycine geometries ranging from the crystalline phase to completely isolated molecules. In the crystalline and dilute molecular limits, the calculated distinct NMR chemical shifts are attributed to intermolecular hydrogen-bonds and dipole electric field effects, respectively. |
| Keywords: | 82.56.Pp 76.60.Cq 71.15.Mb |
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