Atomic partial charges interaction

Charge-dipole interaction, 307, 446 CHARMM, 52, 60, 99, 408, 476, 482-483 CHELPG, see Atomic partial charge, ESP)... 

A set of thirty different descriptors [Stanton and Jurs, 1990] which combine shape and electronic information to characterize molecules and therefore encode features responsible for polar interactions between molecules. The molecule representation used for deriving CPSA descriptors views molecule atoms as hard spheres defined by the - van der Waals radius. The - solvent-accessible surface area SASA is used as the molecular surface area it is calculated using a sphere with a radius of 1.5 A to approximate the contact surface formed when a water molecule interacts with the considered molecule. Moreover, the contact surface where polar interactions can take place is characterized by a specific electronic distribution obtained by mapping atomic partial charges on the solvent-accessible surface. 

The symmetry point group is 2 Energy values in kcal/mol. Atomic partial charges q. he values in parentheses give the percentage contribution to the total attractive interactions... 

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