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. 2011 Jul 1;7(8):2427–2438. doi: 10.1021/ct2002946

Table 1. Monomers Used To Construct the Complexes in the S66 Data Set.

molecule model for
acetic acid cyclic hydrogen bonds with OH donor, electrostatic interactions
acetamide cyclic hydrogen bonds with NH donor, electrostatic interactions
benzene π–π and X−π interactions – aromatic
cyclopentane aliphatic dispersion – cyclic hydrocarbons
ethene π–π and X−π interactions – nonaromatic
ethyne π–π and X−π interactions of triple bond
neopentane aliphatic dispersion – branched hydrocarbons
n-pentane aliphatic dispersion – linear hydrocarbons
methylamine hydrogen bonding – NH group
methanol hydrogen bonding – OH group
N-methylacetamide peptide bond model, carbonyl hydrogen bonds
pyridine π–π and X−π interactions in heterocycles
uracil π–π and X−π interactions, base pairing
water hydrogen bonds and other interactions with water