Analysis of SM8 and Zap TK calculations and their geometric sensitivity

Abstract

A prospective study of aqueous solvation energies was done using the SM8 and Zap TK models for a variety of geometries. CM4M charges calculated with M06 and M06-2X were found to yield similar results for the SM8 model. Zap TK calculations were primarily done with AM1BCC charges but limited attempts to use charges derived from DFT showed promise. The OMEGA application quickly generated conformations that performed well with both solvation models, while the use of computationally expensive DFT optimized geometries yielded increased RMSE and MSE. It is shown that increasing levels of gas phase geometry optimization yield increasingly unfavorable solvation energy for single conformer models.

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Correspondence to Benjamin A. Ellingson.

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Ellingson, B.A., Skillman, A.G. & Nicholls, A. Analysis of SM8 and Zap TK calculations and their geometric sensitivity. J Comput Aided Mol Des 24, 335–342 (2010). https://doi.org/10.1007/s10822-010-9355-3

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Keywords

  • SAMPL
  • Solvation
  • Zap
  • SM8
  • M06
  • M06-2X
  • OMEGA
  • QUACPAC
  • SZYBKI
  • CM4M