The fast-growing body of experimental data on metalloenzymes and organometallic
compounds is fostering the exploitation of metal–ligand interactions for the design of new …

We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …

Background: Design of small molecules which are able to bind to the protein responsible for
a disease is the key step of the entire process of the new medicine discovery. Atomistic …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

A big hurdle when entering the field of carbohydrate research stems from the complications
in the analytical and computational treatment. In effect, this extremely important class of …

Docking is in demand for the rational computer aided structure based drug design. A review
of docking methods and programs is presented. Different types of docking programs are …

The semiempirical quantum mechanical (SQM) methods used in drug design are commonly
parametrized and tested on data sets of systems that may not be representative models for …

Protein-protein interactions (PPIs) have been regarded as an attractive emerging class of
therapeutic targets for the development of new treatments. Computational approaches …

Today computational chemistry is a consolidated tool in drug lead discovery endeavors. Due
to methodological developments and to the enormous advance in computer hardware …

Halogen bonds are noncovalent interactions that have been widely used in many fields,
including drug design, crystal engineering, and material sciences. A clear understanding of …