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 posi tion and orientation of the two planar molecules have been described b y six parameters whose statistical distributions were used to characte rize 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 ap pears 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.