Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …

G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Drug discovery is a rigorous process that requires billion dollars of investments and decades
of research to bring a molecule “from bench to a bedside”. While virtual docking can …

Abstract Our previous International Union of Basic and Clinical Pharmacology report on the
nomenclature and classification of adenosine receptors (2011) contained a number of …

Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

The class A adenosine A1 receptor (A1R) is a G-protein-coupled receptor that preferentially
couples to inhibitory Gi/o heterotrimeric G proteins, has been implicated in numerous …

The purine alkaloid caffeine is the most widely consumed psychostimulant drug in the world
and has multiple beneficial pharmacological activities, for example, in neurodegenerative …

Adenosine is involved in a range of physiological and pathological effects through
membrane-bound receptors linked to G proteins. There are four subtypes of adenosine …

Signaling across cellular membranes, the 826 human G protein-coupled receptors (GPCRs)
govern a wide range of vital physiological processes, making GPCRs prominent drug …

Behaviour change techniques describe the content of behaviour change interventions, but
do not adequately account for the actions that people must themselves undertake to …