Structural bioinformatics provides new tools for investigating protein-protein interactions at the molecular level. We present two types of structural descriptors for efficiently representing and comparing protein-protein binding sites and surface patches. The descriptors are based on distributions of distances between five types of functional atoms, thereby capturing the spatial arrangement of...

Backgroud: Protein-protein interaction, plays a key role in signal transduction in signaling pathways. Different approaches are used for prediction of these interactions including experimental and computational approaches. In conventional node-edge protein-protein interaction networks, we can only see which proteins interact but ‘structural networks’ show us how these proteins inter...

interaction of drugs with serum albumin, the most abundant protein in plasma, has a great significance in pharmaceutical sciences. it can affect the biological activity, toxicity, and pharmacokinetics of drugs and design of dosages. determination of the impact of chemical modifications of albumin and its structural changes upon interaction with drugs are very important when drugs bind with albu...

to improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. a two-layered oniom becke3- lyp: uff calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the pca-peg-pca copolymers. the interaction enthalpies and the gibbs free energies between acetamide ...