Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …

This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …

We present a refined model of the membrane-associated Torpedo acetylcholine (ACh)
receptor at 4Å resolution. An improved experimental density map was obtained from 342 …

Cancer is now one of the world's leading threats to human health. With the development of
oncology in both biology and biomedicine, it has been demonstrated that abnormal …

A polymer chain of N atoms enjoys 3N-6 internal degrees of freedom, which gives rise to
infinitely many conformations. Even a simple model of N) 100 atoms where bond lengths …

The physiological regulation of the immune system encompasses comprehensive anti‐
inflammatory mechanisms that can be harnessed for the treatment of infectious and …

Forty years ago, a simple model of allosteric mechanisms (indirect interactions between
distinct sites), used initially to explain feedback-inhibited enzymes, was presented by …

The nicotinic acetylcholine receptor (nAChR) belongs to a superfamily of pentameric ligand-
gated ion channels involved in many physiologic and pathologic processes. Among …

Cys-loop receptors are membrane-spanning neurotransmitter-gated ion channels that are
responsible for fast excitatory and inhibitory transmission in the peripheral and central …

All nervous system pathologies (eg, neurodegenerative/demyelinating diseases and brain
tumours) develop neuroinflammation, a beneficial process during pathological events …