Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …

The interaction of small molecules with DNA plays an essential role in many biological
processes. As DNA is often the target for majority of anticancer and antibiotic drugs, study …

We review a selection of methods for performing enhanced sampling in molecular dynamics
simulations. We consider methods based on collective variable biasing and on tempering …

Many cancers show primary or acquired drug resistance due to the overexpression of efflux
pumps. A novel mechanism to circumvent this is to integrate drugs, such as anthracycline …

Highlights•Which molecular dynamics (MD) techniques are available for drug design?•How
is MD used to investigate ligand–macromolecule complexes?•How are MD studies applied …

The family of anticancer complexes that include the transition metal copper known as
Casiopeínas® shows promising results. Two of these complexes are currently in clinical …

The intercalation process of binding doxorubicin (DOX) in DNA is studied by extensive MD
simulations. Many molecular factors that control the binding affinity of DOX to DNA to form a …

Recent progress in derivatized polythiophenes (PTs) and polymerized thiophene derivatives
is reviewed, with emphasis on applications that involve devising and fabricating selective …

Abstract Quadruplex-duplex (Q–D) junctions constitute unique structural motifs in genomic
sequences. Through comprehensive calorimetric as well as high-resolution NMR structural …

The reorientation and hydrogen-bond dynamics of water molecules within the hydration
shell of a B-DNA dodecamer, which are of interest for many of its biochemical functions, are …