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 …

Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …

Changes in free energy provide valuable information for molecular recognition, including
both ligand–receptor binding thermodynamics and kinetics. Umbrella sampling (US), a …

Early‐stage drug discovery projects often focus on equilibrium binding affinity to the target
alongside selectivity and other pharmaceutical properties. The kinetics of drug binding are …

Since its invention, atomic force microscopy (AFM) has come forth as a powerful member of
the “scanning probe microscopy”(SPM) family and an unparallel platform for high-resolution …

Molecular dynamics (MD) simulations can be a powerful tool for modeling complex
dissociative processes such as ligand unbinding. However, many biologically relevant …

Introduction Drug–target thermodynamic and kinetic information have perennially important
roles in drug design. The prediction of protein–ligand unbinding, which can provide …

Efficient prediction and ranking of small molecule binders by their kinetic (k on and k off) and
thermodynamic (Δ G) properties can be a valuable metric for drug lead optimization, as …

Introduction Drug-binding kinetics has been increasingly recognized as an important factor
to be considered in drug discovery. Long residence time could prolong the action of some …

Recently, academic and industrial scientific communities involved in kinetics-based drug
development have become immensely interested in predicting the drug target residence …