Molecular dynamics simulation of methylene blue-guanine complex in vacuo

A molecular dynamics simulation of the methylene blue-guanine complex in vacuo has been performed for a time span of 1 ns. The relative position and orientation of the two planar molecules have been described by six parameters whose statistical distributions were used to characterize the conformation of the complex. The relatively large dispersion of the derived distributions is considered to be due to the dispersion of the intermolecular forces over the two molecular structures. It appears that the most probable conformation of the complex is of edge-to-edge rather than of face-to-face type. A binding energy of about -17 kcal mol(-1) was also derived. (C) 1998 Elsevier Science B.V.