THEORETICAL-STUDY OF METHYLENE-BLUE - A NEW METHOD TO DETERMINE PARTIAL ATOMIC CHARGES - INVESTIGATION OF THE INTERACTION WITH GUANINE

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.