Indeed the most striking result is the apparent indifference of the OH-N binding energy to the charge on the nitrogen. The latter improvement is designed to overcome the errors in the electrostatic representation of nearest-neighbor hydrogen bonding. The results are summarized according to chemical functional groups. The average error with the new methodology is cut almost in half as compared to our previous approach. Errors in calculated solvation free energies for 120 molecules for current and previous SCRF models.
Prospects are good for continued development of a new generation of more accurate models.
References D.J. Tannor, B. Marten, R.B. Murphy, R.A. Friesner, D. Sitkoff, A. Nicholls, M.N. Ringnalda, W.A. Goddard, III and B. Honig, J. Am. B. Marten, K. Kim, C. Cortis, R.A. Friesner, R.B. Murphy, M.N. Ringnalda, D. Sitkoff and B. Honig, J. Phys.