Precise calculations of binding free energy are pivotal in reducing the high costs and inefficiencies of drug discovery. A recent study presents PairMap, an innovative computational tool that ...

However, traditional methods to calculate free energy binding struggle ... we've achieved an unparalleled level of precision in our energy predictions," says Ohue. The team used two ligands ...

The most precise calculations yet of how two quarks locked in a bound state annihilate have been achieved using lattice quantum chromodynamics — and signal a curious discrepancy. Figure 1 ...