Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

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 …

Drug-target residence time (τ), one of the main determinants of drug efficacy, remains highly
challenging to predict computationally and, therefore, is usually not considered in the early …

Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the
advent of computers, many scientists have put efforts in developing theoretical models that …

De novo protein design is a longstanding fundamental goal of synthetic biology, but has
been hindered by the difficulty in reliable prediction of accurate high-resolution protein …

The dissociation rate (k off) associated with ligand unbinding events from proteins is a
parameter of fundamental importance in drug design. Here we review recent major …

The outbreak of a new coronavirus SARS-CoV-2 (severe acute respiratory syndrome–
coronavirus 2) has caused a global COVID-19 (coronavirus disease 2019) pandemic …

Binding kinetic parameters can be correlated with drug efficacy, which in recent years led to
the development of various computational methods for predicting binding kinetic rates and …

Biomolecular binding kinetics including the association (k on) and dissociation (k off) rates
are critical parameters for therapeutic design of small-molecule drugs, peptides, and …

The kinetics of drug binding and unbinding is assuming an increasingly crucial role in the
long, costly process of bringing a new medicine to patients. For example, the time a drug …