Dr Agnes Huang
Dr Agnes Huang has been an integral part of OpenEye, now a part of Cadence Molecular Sciences, for the past five years, bringing her expertise in computational chemistry to help customers accelerate drug discovery. With a PhD from Stony Brook University and a postdoctoral fellowship at Tufts University, Agnes specialises in free energy calculations and has extensive experience supporting scientists at every stage of the drug discovery process, from target identification to lead optimisation.
ArticleFast, scalable free energy prediction with nonequilibrium switching
Nonequilibrium switching (NES) offers a faster, more scalable way to predict how strongly drugs bind to their targets. By replacing slow equilibrium simulations with rapid, parallel transitions, NES delivers accurate free energy predictions at speed.