A hybrid molecular mechanics− statistical mechanics− solvent accessibility-based
computational protocol is developed to calculate DNA− ligand binding affinity without any …

Drug discovery has focused on the paradigm “one drug, one target” for a long time.
However, small molecules can act at multiple macromolecular targets, which serves as the …

Chromatin immunoprecipitation (ChIP-chip) experiments enable capturing physical
interactions between regulatory proteins and DNA in vivo. However, measurement of …

RNA molecules have recently become attractive as potential drug targets due to the
increased awareness of their importance in key biological processes. The increase of the …

Background In recent years, since the molecular docking technique can greatly improve the
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …

The increasing awareness of the essential role of RNA in controlling viral replication and in
bacterial protein synthesis emphasizes the potential of ribonucleoproteins as targets for …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Motivation The main function of protein–RNA interaction is to regulate the expression of
genes. Therefore, studying protein–RNA interactions is of great significance. The information …

We have developed an all‐atom statistical potential function for the prediction of protein–
DNA interactions from their structures, and show that this method outperforms similar, lower …

Abstract Characterization and prediction of the DNA-biding regions in proteins are essential
for our understanding of how proteins recognize/bind DNA. We analyze the unbound (U) …