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 …

In the drug discovery process, accurate methods of computing the affinity of small molecules
with a biological target are strongly needed. This is particularly true for molecular docking …

The HIV replication cycle offers multiple targets for chemotherapeutic intervention, including
the viral exterior envelope glycoprotein, gp120; viral co-receptors CXCR4 and CCR5; …

The restriction of a small molecule's motion on binding to a protein causes a loss of
configurational entropy, and thus a penalty in binding affinity. Some energy models used in …

Drug resistance of mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 protease (PR) was
found in clinical treatment of HIV patients with the drug amprenavir (APV). In order to …

To explain drug resistance by computer simulations at the molecular level, we first have to
assess the accuracy of theoretical predictions. Herein we report an application of the …

HIV‐1 protease has been an important drug target for the antiretroviral treatment of HIV
infection. The efficacy of protease drugs is impaired by the rapid emergence of resistant …

The prevalence of HIV-1 infection continues to pose a significant global public health issue,
highlighting the need for antiretroviral drugs that target viral proteins to reduce viral …

With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction
energies for a diverse set of noncovalently bound protein–ligand complexes from the Protein …

Since the emergence of the Human Immunodeficiency Virus (HIV) in the 1980s, strategies to
combat HIV-AIDS are continuously evolving. Among the many tested targets to tackle this …