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. Author manuscript; available in PMC: 2010 Jun 4.
Published in final edited form as: J Phys Chem B. 2009 Jun 4;113(22):7844–7850. doi: 10.1021/jp809412e

Figure 1.

Figure 1

Arginine reference system (top) and capped residue (bottom) simulated for Arg21 calculations. The geometry of the residue was that found in the actual OMTKY structure, further optimized with IMPACT.33 The bold bonds were restrained throughout the simulations while the rest were permitted to move freely. The reference system (n-butylguanidine) pKa was 12.48 (n-butylguanidine).