Mapping the Protein Fold Universe Using the CamTube Force Field in Molecular Dynamics Simulations
Fig 7
Illustration of the directionality of the hydrogen bonds in the CamTube model.
(a) The use of spherical avoidance volumes prohibits bond angles far from 180°. The C', O, H, and N atoms are shown in teal, red, grey, and blue, respectively. (b) Angular dependence of the overall hydrogen bonding potential after the inclusion of half harmonic repulsions between C'-H and O-N pairs. The potential is plotted at the optimal O-H distance of 0.2 nm using εH = 21 kJ mol−1.