Scientists Thought They Made a Mistake – But It Led to a Groundbreaking “Molecular Einstein” Discovery
A strange molecular pattern, first mistaken for an error, led researchers to an unexpected discovery: molecules forming ...
C&EN2d
30 years of free energy perturbation theory: From free energies of hydration to drug discovery
FEP calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy ...