Crystal structures of hydrophobic amino acids: interaction energies of hydrogen-bonded layers revealed by ab initio calculations

2004 ◽  
Vol 675 (1-3) ◽  
pp. 47-52 ◽  
Author(s):  
Bjørn Dalhus ◽  
Carl Henrik Görbitz
Keyword(s):  
Amino Acids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
Interaction Energies ◽  
Hydrophobic Amino Acids ◽  
Hydrogen Bonded

scholarly journals A solution to the observed Z′ = 2 preference in the crystal structures of hydrophobic amino acids

2009 ◽  
Vol 65 (3) ◽  
pp. 393-400 ◽  
Author(s):  
Carl Henrik Görbitz ◽  
Kristian Vestli ◽  
Roberto Orlando
Keyword(s):  
Amino Acids ◽  
Ab Initio ◽  
Crystal Structures ◽  
Solid Phase ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Chiral Amino Acids ◽  
Hydrophobic Amino Acids ◽  
Observed Behaviour ◽  
Racemic Crystals

Chiral amino acids without functional groups in their side chains (hydrophobic amino acids) systematically form crystals with two molecules in the asymmetric unit. In contrast, racemates of the same compounds form crystals with Z′ = 1. The present investigation addresses the origin of this important difference between enantiomeric and racemic crystals. Through a series of ab initio calculations on infinite two-dimensional slabs, derived from crystal structures, as well as calculations on full crystal structures it is shown that it is indeed possible to explain the observed behaviour. Additionally, the (not unexpected) observation that amino acids usually form racemates in the solid phase rather than undergoing racemic separation upon crystallization is rationalized on the basis of energy calculations.

X-ray Crystal Structures and ab Initio Calculations on the Photochemically Formed Dewar Isomers of the 4(3H)-Pyrimidinone Derivatives

1997 ◽  
Vol 62 (9) ◽  
pp. 2711-2719 ◽  
Author(s):  
Shun-ichi Hirokami ◽  
Akihiro Murao ◽  
Hiroko Kakuda ◽  
Hiroyuki Shinoda ◽  
Yoshinori Koga
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Structures ◽  
X Ray

ChemInform Abstract: Ab initio Calculations of Amino Acids and Peptides

ChemInform ◽  
2010 ◽  
Vol 30 (13) ◽  
pp. no-no
Author(s):  
Lothar Schafer ◽  
Susan Q. Newton ◽  
Xiaoqin Jiang
Keyword(s):  
Amino Acids ◽  
Ab Initio Calculations ◽  
Ab Initio
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