Relative binding free energy perturbation (RBFEP) calculations have long been used to predict the binding affinities of chemically similar compounds. While effective for small structural changes, ...

A team of researchers at Oak Ridge National Laboratory has demonstrated that it is possible to use cloud-based quantum computers to conduct quantum simulations and calculations. The team has written a ...

Cloud quantum computing has been used to calculate the binding energy of the deuterium nucleus – the first-ever such calculation done using quantum processors at remote locations. Nuclear physicists ...

Conventional thinking holds that the metal site in single atom catalysts (SACs) has been a limiting factor to the continued improvement of the design and, therefore, the continued improvement of the ...

GPCRs (G-protein-coupled receptors) represent the largest family of membrane receptors currently targeted by approved drugs. It is estimated that approximately 700 approved drugs target GPCRs ...