The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) approach has been
widely applied as an efficient and reliable free energy simulation method to model molecular …

Intracellular and extracellular interactions with proteins enables the functional and
mechanistic diversity of lipids. Fatty acid-binding proteins (FABPs) were originally described …

Insulin modulates the biochemical pathways controlling lipid uptake, lipolysis and
lipogenesis at multiple levels. Elevated insulin levels are associated with obesity, and …

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 …

Recently, fatty acid binding proteins 5 and 7 (FABP5 and FABP7) have been regarded as
the prospective targets for clinically treating multiple diseases related to FABPs. In this work …

A new pathogen severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has
spread worldwide and become pandemic with thousands new deaths and infected cases …

Molecular dynamics (MD) simulations lasting 500 ns were performed in explicit water to
investigate the effect of polarization on the binding of ligands to human α-thrombin based on …

Metabolic-associated fatty liver disease (MAFLD), the main cause of chronic liver disease
worldwide, is a progressive disease ranging from fatty liver to steatohepatitis (metabolic …

Clinical inhibitors Darunavir (DRV) and Amprenavir (APV) are less effective on HIV-2
protease (PR2) than on HIV-1 protease (PR1). To identify molecular basis associated with …

Telomeric repeat binding factor 1 (TRF1) is one of the major components of the shelterin
complex. It directly binds to the telomere and controls its function by regulating the …