With the aim of making the NCIPLOT methodology accessible to the whole scientific community beyond command line users, we are developing a free web server NCIweb.

NCIweb will have the following utilities:

i) it takes as input a PDB structure, either provided by the user or imported from the Protein Data

Bank,

ii) it preprocesses the system identifying protein residues, ligands, ions and water

molecules and

iii) it runs the NCI calculation on different portions of the system according to the user’s choice, that is guided by a succession of selection steps. This fully automatized procedure should appeal to the vast experimental community of researchers in the fields of protein-protein and protein-ligand interactions.

Furthermore, integration of the density in the regions corresponding to attractive, repulsive and van der Waals interactions has been correlated with the binding energy, offering an alternative to approximate binding energy methods such as MM/PBSA.