Brownian dynamics (BD) is a technique for carrying out computer simulations of physical
systems that are driven by thermal fluctuations. Biological systems at the macromolecular …

Highlights•Drug binding is inherently multiscale as it occurs over a broad range of length
and time scales.•Multiscale simulation methods combine molecular descriptions to access …

Acquired immune deficiency syndrome (AIDS) is caused by the human immunodeficiency
virus (HIV), type 1 and 2. Further, the diversity in HIV-1 has given rise to many serotypes and …

It is important to determine the binding pathways and mechanisms of ligand molecules to
target proteins to effectively design therapeutic drugs. Molecular dynamics (MD) is a …

Abstract The T4 lysozyme L99A mutant is often used as a model system to study small-
molecule binding to proteins, but pathways for ligand entry and exit from the buried binding …

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 …

Understanding the fine balance between changes of entropy and enthalpy and the
competition between a guest and water molecules in molecular binding is crucial in …

Despite its potent anti-amyloid properties, the utility of curcumin (Cur) for the treatment of
Alzheimer's disease (AD) is limited due to its low bioavailability. Tetrahydrocurcumin (THC) …

Rheumatoid arthritis (RA) is a chronic immune-related condition, primarily of joints, and is
highly disabling and painful. The inhibition of Janus kinase (JAK)-related cytokine signaling …

Fusarium oxysporum f. sp. cubense is one of the most severe and threatening pathogens of
bananas, causing “Panama wilt” worldwide. Confrontation assay of Foc antagonistic …