THE INDUCIBLE MULTIPOLE SOLVATION MODEL - A NEW MODEL FOR SOLVATION EFFECTS ON SOLUTE ELECTROSTATICS

A new approach to modeling the electrostatics of molecules in solution is presented, which is comparable in accuracy to finite-difference co ntinuum models, yet is comparable in speed to polarizable in vacuo mod els. This is achieved by modeling the polarization charge resulting fr om solvation as inducible multipoles at the solute's atom centers. Pil ot studies of small molecule solvation energies, and of pK(a) shifts a nd molecular fields in proteins are presented. The results compare fav orably with the finite-difference results while requiring significantl y shorter execution time. Bearing in mind that no parameter optimizati on was performed in this study and that non-electrostatic energy contr ibutions were not considered, the results also compare reasonably with experimental results where those are available.