One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …

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 …

The performance of a method is generally measured by an assessment of the errors
between the method's results and a set of reference data. The prediction uncertainty is a …

Conspectus Quantum mechanics (QM) has revolutionized our understanding of the structure
and reactivity of small molecular systems. Given the tremendous impact of QM in this …

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 …

Recent successes and failures of the application of 'enhanced'semiempirical QM (SQM)
methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) …

Conformational change in protein–ligand complexes is widely modeled, but the protein
accommodation expected on binding a congeneric series of ligands has received less …

Quantum mechanical (QM) methods have been gaining importance in structure‐based drug
design where a reliable description of protein‐ligand interactions is of utmost significance …

We review the first successes and failures of a “new wave” of quantum chemistry-based
approaches to the treatment of protein/ligand interactions. These approaches share the use …

We demonstrate the feasibility of estimating protein–ligand binding free energies using
multiple rigid receptor configurations. On the basis of T4 lysozyme snapshots extracted from …