Abstract
A combined ab initio quantum mechanical and molecular mechanical (AI-QM/MM) potential for use in molecular modeling and simulation has been described. In this article, we summarize a procedure for deriving the empirical parameters embedded in a combined QM/MM model and suggest a set of Lennard-Jones parameters for the combined ab initio 3-21G and MM OPLS-TIP3P (AI-3/MM) potential. Interaction energies and geometrical parameters predicted with the AI-3/MM model for over 80 hydrogen-bonded complexes of organic compounds with water were found to be in good accord with ab initio 6-31G(d) results. We anticipate that the AI-3/MM potential should be reasonable for use in condensed phase simulations.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 386-395 |
| Number of pages | 10 |
| Journal | Journal of Computational Chemistry |
| Volume | 17 |
| Issue number | 4 |
| DOIs | |
| State | Published - Mar 1996 |
Bibliographical note
Funding Information:We thank the anonymous referee for important comments; C. Thompson, R. Duncan, and G. Pavlov for useful discussions; and S. Snowden and M. Still for help with XMM data. A. I. I. is supported by NASA grants NAG5-13186 and NAG5-13740; S. R., M. R., and V. K. by NSERC Discovery and Steacie grants, Canada Research Chairs, NATEQ, CIAR, and NASA; S. S.-H. by NSERC UFA and Discovery grants and NASA LTSA NCG5-356; P. M. W. by NASA grant NAG5-11608; and K. H. by a Ulysses grant under JPL contract 958056.