M. Enescu et V. Gheorghe, MOLECULAR-DYNAMICS SIMULATION OF METHYLENE BLUE-GUANINE COMPLEX IN-VACUO, Journal of molecular structure. Theochem, 423(3), 1998, pp. 213-218
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.