| Abstrakt: |
A new approach to modeling the electrostatics of molecules in solution is presented, which is comparable in accuracy to finite-difference continuum models, yet is comparable in speed to polarizable in vacuo models. This is achieved by modeling the polarization charge resulting from solvation as inducible multipoles at the solute’s atom centers. Pilot studies of small molecule solvation energies, and of pKa shifts and molecular fields in proteins are presented. The results compare favorably with the finite-difference results while requiring significantly shorter execution time. Bearing in mind that no parameter optimization was performed in this study and that nonelectrostatic energy contributions were not considered, the results also compare reasonably with experimental results where those are available. [ABSTRACT FROM AUTHOR] |
