Charge
Related links
Overview
Partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivity and pharmacophore pattern.
The Charge plugin computes the partial charge value of each atom. Total charge is calculated from sigma and pi charge components, any of these three charge values can be displayed on a molecule surface in MarvinSpace.
Learn more about how the plugin calculates the partial charge.
Related Library items
Evaluation of Different Virtual Screening Programs for Docking in a Charged … Publication
Virtual screening of small molecules against a protein target often identifies the correct pose, but the ranking in terms of binding energy remains a difficult problem, resulting in unacc…
September 2008
5-Aminoindole, a new ligand for hydrophobic charge induction chromatography Publication
Hydrophobic charge induction chromatography (HCIC) is a mixed-mode chromatography that achieves high adsorption capacity by hydrophobic interaction and facile elution by pH-induced charge…
October 2008