Recently, the combination of state-of-the-art molecular mechanical force fields with
continuum solvation models enables us to make relatively accurate predictions of both …

Virtually all the compounds that are currently used or are subject of advanced clinical trials
for the treatment of HIV infections, belong to one of the following classes:(i) nucleoside …

The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …

Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA), a method to estimate
interaction free energies, has been increasingly used in the study of biomolecular …

The Molecular Mechanics/Poisson− Boltzmann Surface Area (MM/PBSA) and the Molecular
Mechanics/Generalized Born Surface Area (MM/GBSA) methods calculate binding free …

In molecular docking, it is challenging to develop a scoring function that is accurate to
conduct high‐throughput screenings. Most scoring functions implemented in popular …

The novel coronavirus (SARS-CoV-2) has infected several million people and caused
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …

Riboswitches can regulate gene expression by direct and specific interactions with ligands
and have recently attracted interest as potential drug targets for antibacterial. In this work …

The V82F/I84V double mutation is considered as the key residue mutation of the HIV-1
protease drug resistance because it can significantly lower the binding affinity of protease …

The protease from type 1 human immunodeficiency virus (HIV‐1) is a critical drug target
against which many therapeutically useful inhibitors have been developed; however, the set …