The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

G protein coupled receptors (GPCRs), also called 7TM receptors, form a huge superfamily of
membrane proteins that, upon activation by extracellular agonists, pass the signal to the cell …

Organic molecules as well as metal complexes may exist as several geometric isomers1
which display distinct physical properties and chemical reactivities. A molecule containing …

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 …

How does the brain work? After a century of research, we still lack a coherent view of how
neurons process signals and control our activities. But as the field of computational …

Computer simulations are rapidly becoming a standard tool to study the structure and
dynamics of lipids and membrane proteins. Increasing computer capacity allows unbiased …

With recent advances in X-ray crystallography of membrane proteins promising many new
high-resolution structures, molecular dynamics simulations will become increasingly …

Vision relies on photoactivation of visual pigments in rod and cone photoreceptor cells of the
retina. The human eye structure and the absorption spectra of pigments limit our visual …

Highlights•GPCRs mediate cellular signaling and represent important drug targets.•A review
on molecular dynamics simulations and drug discovery of GPCRs is presented.•Remarkable …

The excited states of the three retinal proteins, bovine rhodopsin (Rh), bacteriorhodopsin
(bR), and sensory rhodopsin II (sRII) were studied using the symmetry-adapted cluster …