ON THE REPRESENTATION OF ELECTROSTATIC FIELDS AROUND ABINITIO CHARGE-DISTRIBUTIONS.
J COMPUT AID MOL DES
41 - 54.
We compare two methods (Mulliken charges and a distributed multipole analysis, DMA) of representing an ab initio charge distribution for calculating the electrostatic field and potential outside the molecule, using pyrimidine and the RNA base uracil as examples. This is done using a 3-D graphical display of the electrostatic fields, which, when used with real-time rotation, zooming and clipping, has many advantages for qualitatively assessing the electrostatic interactions of a molecule. The errors involved in using Mulliken point charges may be of similar magnitude to the total electrostatic field in regions which are important in recognition processes. The DMA representation automatically includes the anisotropic electrostatic effects of non-spherical features in the charge distribution of each atom, and yet the displayed electrostatic fields around the atoms which have lone-pair density do not show marked anisotropy.
|Title:||ON THE REPRESENTATION OF ELECTROSTATIC FIELDS AROUND ABINITIO CHARGE-DISTRIBUTIONS|
|Keywords:||ELECTROSTATIC FIELDS, DISTRIBUTED MULTIPOLES, HYDROGEN BONDING, MOLECULAR GRAPHICS, VANDERWAALS COMPLEXES, MULTIPOLE ANALYSIS, ATOMIC MULTIPOLE, BASIS-SETS, MOLECULES, MODEL, DIRECTIONALITY, CYCLOSPORINE, POTENTIALS, DENSITIES|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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