With rapid advances in computer algorithms and hardware, fast and accurate virtual
screening has led to a drastic acceleration in selecting potent small molecules as drug …

This Perspective provides a contextual explanation of the current state-of-the-art alchemical
free energy methods and their role in drug discovery as well as highlights select emerging …

AS1411 aptamer can function as a recognition probe to detect the cell surface nucleolin
overexpressed in cancer cells, however, little is known about their binding process. This …

Conspectus Molecular association of proteins with nucleic acids is required for many
biological processes essential to life. Electrostatic interactions via ion pairs (salt bridges) of …

RNA molecules play a key role in countless biochemical processes. RNA interactions, which
are of highly diverse nature, are determined by the fact that RNA is a highly negatively …

Since the development of the first docking program in 1982, the use of docking-based in
silico screening for potentially bioactive molecule discovery has become a common strategy …

The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-
quadruplexes can be suitable drug targets and many small molecules have been identified …

Quadruplex DNAs can fold into a variety of distinct topologies, depending in part on loop
types and orientations of individual strands, as shown by high-resolution crystal and NMR …

Riboswitches sense various ions in bacteria and activate gene expression to synthesize
proteins that help maintain ion homeostasis. The crystal structure of the aptamer domain …

G-quadruplexes have raised considerable interest during the past years for the development
of therapies against cancer. These noncanonical structures of DNA may be found in …