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 …

Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as
tools to test and improve molecular mechanics force fields and to model the forces involved …

Lipases have valuable potential for industrial use, particularly those mostly active against
water-insoluble substrates, such as triglycerides composed of long-carbon chain fatty acids …

To study large molecular systems beyond the system size that the current state-of-the-art ab
initio electronic structure methods could handle, fragment-based quantum mechanical (QM) …

The pharmaceutical industry is progressively operating in an era where development costs
are constantly under pressure, higher percentages of drugs are demanded, and the drug …

Enormous advances in technology and science have provided outstanding innovations
including the development of quantum computers (QCs) capable of performing various tasks …

We propose a novel method for virtual ligand screening to explore drug candidates binding
to target proteins. Employing both information on the ligand-residue interactions calculated …

The study of molecular behavior at high levels of theoretical accuracy has entered into a
new age in computational drug discovery where quantum mechanical (QM) methods are …

Molecular docking techniques are routinely employed for predicting ligand binding
conformations and affinities in the in silico phase of the drug design and development …