Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations

Day, Graeme M. and Cooper, Timothy G. (2010) Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations. CrystEngComm, 12 (8), 2443-2453. (doi:10.1039/C002213F).

Record type: Article

Abstract

Crystal structure prediction calculations are performed for four hydrophobic amino acids (alanine, valine, leucine and isoleucine), to test the computational methods that have been developed for flexible organic molecules. Specific focus is placed on the final energy minimisation and optimisation of the molecular conformations in the computer-generated crystal structures. Overall, the results are very encouraging. The observed crystal structures are usually found as the lowest energy predicted structures, demonstrating that crystal packing is predictable by computational methods, even for fairly challenging systems. In addition to the assessment of the computational methods, comparison of the hypothetical with the observed crystal structures provides insight into the balance between hydrogen bonding and hydrophobic side-chain packing that determines the crystal structures of these biologically important molecules.

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Published date: 24 May 2010

Additional Information: This article is part of the collection: New Talent, showcasing the strength of research being carried out by tomorrow's leaders in the field of crystal engineering in its broadest sense, including crystal growth

Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry