B. Levy et M. Enescu, THEORETICAL-STUDY OF METHYLENE-BLUE - A NEW METHOD TO DETERMINE PARTIAL ATOMIC CHARGES - INVESTIGATION OF THE INTERACTION WITH GUANINE, Journal of molecular structure. Theochem, 432(3), 1998, pp. 235-245
We propose a new method to derive atomic charges from ab initio molecu
lar orbital calculations. These charges fit accurately the ab initio e
lectrostatic potential and, simultaneously, they retain some chemical
meaning; particularly, they are close to the Mulliken charges. The ato
mic charges were then used to study the methylene blue-guanine complex
in vacuo by means of a molecular dynamics simulation. The sensitivity
of the results of that simulation with respect to the charges was tes
ted by comparing the results of that simulation with those obtained us
ing a set of MOPAC charges. (C) 1998 Elsevier Science B.V. All rights
reserved.