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Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test.

Research paper by Charles W CW Kehoe, Christopher J CJ Fennell, Ken A KA Dill

Indexed on: 30 Dec '11Published on: 30 Dec '11Published in: Journal of Computer-Aided Molecular Design



Abstract

We report here a test of the Semi-Explicit Assembly (SEA) model in the solvation free energy category of the SAMPL3 blind prediction event (summer 2011). We tested how dependent the SEA results are on the chosen force field by performing calculations with both the General Amber and OPLS force fields. We compared our SEA results with full molecular dynamics simulations in explicit solvent. Of the 20 submissions, our SEA/OPLS results gave the second smallest RMS errors in free energies compared to experiments. SEA gives results that are very similar to those of its underlying force field and explicit solvent model. Hence, while the SEA water modeling approach is much faster than explicit solvent simulations, its predictions appear to be just as accurate.