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 …

Quantum mechanical (QM) methods are becoming popular in computational drug design
and development mainly because high accuracy is required to estimate (relative) binding …

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 …

One of the goals of medicinal chemistry concerns the ability to compute protein-ligand
interactions based on the structural knowledge of the receptor. To this end, the majority of …

The Bunyavirales order is a large group of RNA viruses that includes important pathogens
for humans, animals and plants. With high-throughput screening of clinically tested …

HIV-1 integrase (IN) is a retroviral enzyme that catalyses integration of the reverse-
transcribed viral DNA into the host genome, which is necessary for efficient viral replication …

Over one third of biomolecules rely on metal ions to exert their cellular functions. Metal ions
can play a structural role by stabilizing the structure of biomolecules, a functional role by …

Abstract HIV-1 integrase (IN) has become an attractive target since drug resistance against
HIV-1 reverse transcriptase (RT) and protease (PR) has appeared. Diketo acid (DKA) …

Abstract Glyceraldehyde‐3‐phosphate dehydrogenase (GAPDH) is a key‐enzyme for
design of new drugs against Chagas disease. Herein, molecular inhibition mechanism of …

A new model of HIV-1 integrase− Mg− DNA complex that is useful for docking experiments
has been built. It was used to study the binding mode of integrase strand transfer inhibitor 1 …