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. Author manuscript; available in PMC: 2008 Dec 5.
Published in final edited form as: J Am Chem Soc. 2006 Mar 22;128(11):3728–3736. doi: 10.1021/ja057216r

Figure 2.

Figure 2

Free energy profiles of four dimers in TIP3P water (thick lines) and GBSW implicit solvent with the Nina’s radii (dashed lines) and re-optimized radii (thin lines). The dimer configurations are shown in the inserts. The reaction coordinates plotted in the x-coordinates are (a) r(O...H), (b) r(CZ...CD), (c) r(NE2...H) and (d) r(O...H). Note that the heavy atoms were constrained in two orthogonal planes for the dimers shown in panels a and d.