Implementation of π-π interactions in molecular dynamics simulation.

No explicit π-π interaction term has been incorporated in the conventional molecular dynamics (MD) simulation programs in spite of its significant role in the folding of biomolecules and the clustering of organic chemicals. In this article, we propose a technique to emphasize the effect of π-π interactions using a function of energy and implement it into an MD simulation program. Several trial calculations show that the π-π incorporated program gives improved results consistent with experimental data on atom geometry and has no unfavorable interference with the conventional computational framework. This indicates an importance of the explicit consideration of π-π interactions in MD simulation. © 2007 Wiley Periodicals, Inc.J Comput Chem 2007 [ABSTRACT FROM AUTHOR]