The hydrogen bond plays a vital role in many reactions. This study is to investigate the effect of different hydrogen bonding modes, such as single and double hydrogen bonds, via the quantum mechanic (QM) methods. Four histidine models (A, B, C, and D) with different numbers of intra-molecular hydrogen bonds were studied. The QM model results indicate that the double hydrogen bond is plausible and has a more stable geometry. However, this study suggests that the data from QM methods require further evaluation with solvation models to produce an even better energy profile.
Tchodimo, Falonne M.; Zhou, Guoquan; and Fan, Hua-Jun
"The Importance of Properly Modeling the Hydrogen Bond in Histidine,"
Pursue: Undergraduate Research Journal: Vol. 2
, Article 4.
Available at: https://digitalcommons.pvamu.edu/pursue/vol2/iss1/4