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 …

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 …

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 …

Highlights•Many new approaches to computing biomolecular binding kinetics developed
recently.•Enhanced sampling simulation methods permit long-time binding kinetics to be …

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 …

Structural insights have been revealed from X-ray co-complexes of a range of G protein-
coupled receptors (GPCRs) and their allosteric ligands. The understanding of how small …

We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Two interesting new X-ray structures of negative allosteric modulator (NAM) ligands for the
mGlu5 receptor, M-MPEP (3) and fenobam (4), are reported. The new structures show how …

Target residence time is emerging as an important optimization parameter in drug discovery,
yet target and off-target engagement dynamics have not been clearly linked to the clinical …

G protein-coupled receptors (GPCRs) are implicated in nearly every physiological process
in the human body and therefore represent an important drug targeting class. Advances in X …