The current status of reactive molecular dynamics (MD) simulations is summarized. Both,
methodological aspects and applications to problems ranging from gas phase reaction …

Large parallel gains in the development of both computational resources and sampling
methods have now made it possible to simulate dissociation events in ligand–protein …

Computational techniques applied to drug discovery have gained considerable popularity
for their ability to filter potentially active drugs from inactive ones, reducing the time scale …

Simulating chemically reactive phenomena such as proton transport on nanosecond to
microsecond and beyond time scales is a challenging task. Ab initio methods are unable to …

The behaviour of biomolecular systems is governed by their thermodynamic and kinetic
properties. It is thus important to be able to calculate, for example, both the affinity and rate of …

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 …

Computer simulation approaches in biomolecular recognition processes have come a long
way. In this Perspective, we highlight a series of recent success stories in which computer …

Binding free energy calculations using alchemical free energy (AFE) methods are widely
considered to be the most rigorous tool in the computational drug discovery arsenal. Despite …

The recent paradigm shift toward the use of the kinetics parameters in place of
thermodynamic constants is leading the computational chemistry community to develop …

The returning probability (RP) theory, a rigorous diffusion-influenced reaction theory,
enables us to analyze the binding process systematically in terms of thermodynamics and …