Bluues_cplx: Electrostatics at Protein-Protein and Protein-Ligand Interfaces.

ABSTRACT: (1) Background: Electrostatics plays a capital role in protein-protein and protein-ligand interactions. Implicit solvent models are widely used to describe electrostatics and complementarity at interfaces. Electrostatic complementarity at the interface is not trivial, involving surface potentials rather than the charges of surfacial contacting atoms. (2) Results: The program bluues_cplx, here used in conjunction with the software NanoShaper to compute molecular surfaces, has been used to compute the electrostatic properties of 756 protein-protein and 189 protein-ligand complexes along with the corresponding isolated molecules. (3) Methods: The software we make available here uses Generalized Born (GB) radii, computed by a molecular surface integral, to output several descriptors of electro

SUBMITTER: Soler MA 

PROVIDER: S-EPMC11722155 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature