Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

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 …

The binding free energies (Δ G Bind) obtained from molecular mechanics with Poisson–
Boltzmann surface area (MM-PBSA) or molecular mechanics with Generalized Born surface …

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 …

Quantenmechanische/molekülmechanische (QM/MM‐) Verfahren sind die Methode der
Wahl für die theoretische Behandlung reaktiver oder anderer elektronischer Prozesse in …

Toll-like receptor (TLR)-8 agonists activate adaptive immune responses by inducing robust
production of T helper 1-polarizing cytokines, suggesting that TLR8-active compounds may …

Fourteen analogues of the anti-HIV-1 integrase (IN) inhibitor l-chicoric acid (L-CA) were
prepared. Their IC50 values for 3′-end processing and strand transfer against recombinant …

Toll-like receptor (TLR)-8 agonists strongly induce the production of T helper 1-polarizing
cytokines and may therefore serve as promising candidate vaccine adjuvants, especially for …

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 …

Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key
enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi …