title: Hydrogen-bond motifs in the crystals of hydrophobic amino acids.
abstract: A computer program has been developed to survey a set of crystal structures for hydrogen-bond motifs. Possible ring and chain motifs are generated automatically from a user-defined list of interacting molecular fragments and intermolecular interactions. The new program was used to analyse the hydrogen-bond networks in the crystals of 52 zwitterionic alpha-amino acids. All the possible chain motifs (repeating 1-4 molecules) are frequent, while the frequency of ring motifs (2-6 molecules) ranges from 0 to 85% of the structures. The list of motifs displayed by each structure reveals structural similarities and it can be used to compare polymorphs. The motifs formed in cocrystals of alpha-amino acids and in crystals of beta- and gamma-amino acids are similar to those of alpha-amino acids.
authors.affiliation: Pfizer Institute for Pharmaceutical Materials Science, Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ, England. fabian@ccdc.cam.ac.uk
authors.forename: László
authors.initials: L
authors.lastname: Fábián
authors.forename: James A
authors.initials: JA
authors.lastname: Chisholm
authors.forename: Peter T A
authors.initials: PT
authors.lastname: Galek
authors.forename: W D Samuel
authors.initials: WD
authors.lastname: Motherwell
authors.forename: Neil
authors.initials: N
authors.lastname: Feeder
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D000596:Amino Acids