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 …

With rapid advances in computer algorithms and hardware, fast and accurate virtual
screening has led to a drastic acceleration in selecting potent small molecules as drug …

A dominant assumption in pharmacology throughout the 20th century has been that in vivo
target occupancy—and attendant pharmacodynamics—depends on the systemic …

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 prediction of drug–target binding and unbinding kinetics that occur on time scales
between milliseconds and several hours is a prime challenge for biased molecular …

Simulations with adaptive time-dependent bias enable an efficient exploration of the
conformational space of a system. However, the dynamic information is altered by the bias …