Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Interactions between proteins are orchestrated in a precise and time-dependent manner,
underlying cellular function. The binding affinity, defined as the strength of these …

Myc (avian myelocytomatosis viral oncogene homolog) represents one of the most sought
after drug targets in cancer. Myc transcription factor is an essential regulator of cell growth …

Intrinsically disordered proteins (IDPs) are proteins that lack rigid 3D structure. Hence, they
are often misconceived to present a challenge to Anfinsen's dogma. However, IDPs exist as …

Motivation: Identification of flexible regions of protein structures is important for
understanding of their biological functions. Recently, we have developed a fast approach for …

As an essential part of many biological processes, protein–protein interactions (PPIs) offer
exciting and promising opportunities for drug discovery by extension of the druggable target …

All molecular systems, from small molecules to macromolecules, exhibit specific
characteristics for a specific environment and time. In order to gain an accurate …

Out-of-equilibrium processes are ubiquitous across living organisms and all structural
hierarchies of life. At the molecular scale, out-of-equilibrium processes (for example, enzyme …

Glycolipids such as gangliosides affect the properties of lipid membranes and in extension
the interactions between membranes and other biomolecules like proteins. To better …

Computational methods such as molecular docking or molecular dynamics (MD) simulations
have been developed to simulate and explore the interactions between biomolecules …