However, What one can do with atomic charges strongly depends on the nature of the charges. Below you can find a few tips regarding the main applications of atomic charges in understanding and modeling the chemical behavior of molecules. This is by no means an exhaustive list, and ...

Be sure to also check out the Frequently Asked Questions section for additional information.

Understand and predict reactivity

Atomic or residue level

Analyze charge transfer pathways

While the absolute values of atomic charges cannot be validated experimentally, and even when they themselves do not correlate with any phenomenon observable for a certain molecular system under given conditions available to the user (or in literature), it is possible that the relative differces in charges hold further information about chemical reactivity and biological significance. Given two states of the same system, calculate the charges, look for patterns - atoms, residues or other types of molecular fragments (e.g., multiple water molecules in the binding site) for which the charge varies significantly between the two states.

Quantitative Structure-Property Relationships modelling

QSPR for various properties - pharmacokinetics... pKa example? Atomic charges can be used as descriptors, generally in combination with various other descriptors (based on the molecular topology, 3D structure, electronic structure, etc.)

Generating molecular conformations

Docking

Molecular Mechanics simulations

explain FF compatibility ACC does not provide input files specific to each simulation package, mainly because there are too many of them.

Start by having a look at the main terms used by ACC, or return to the Table of contents.