pKa
Related links
Overview
Most molecules contain some specific functional groups likely to loose or gain a proton under specific circumstances. Each ionization equilibrium between protonated or deprotonated forms of the molecule can be described with a constant value called pKa. The pKa plugin calculates the pKa values of all proton gaining or losing atoms on the basis of the partial charge distribution.
There is no upper limit for the number of ionizable atoms in the molecule and so the pKa Plugin can also be used for proteins.
Learn more about how the plugin calculates pKa.
Related Library items
SAR Analyzer - intuitive access to SAR information Presentation
In an endeavor to create an interactive SAR analysis platform at Roche, we aim at providing a portfolio of data analysis techniques that facilitate the navigation of complex data landscap…
May 2011
The Evolution of the Broad Chemical Biology Informatics Platform Presentation
The Chemical Biology Platform within the Broad Institute screens both the Molecular Libraries Small Molecule Repository (MLSMR) and a unique compound collection synthesized internally thr…
September 2011
Perspiration, Inspiration, and Happenstance in Scientific Discoveries Presentation
This presentation will include the mostly unwritten stories of how and why QSAR, SMILES, CLOGP, DISCO pharmacophore detection, 3D searching, and CONCORD were discovered. Hint: these inve…
May 2011