Quantum enhanced lead optimization on GPUs.

First-of-its-kind quantum-enhanced lead optimization is now available on GPUs

Enabled by best-in-class quantum mechanics expertise and software development, QSimulate has re-engineered its quantum mechanics engine from the ground up, creating a new engine, GECQO, optimized for the latest GPU architectures. GECQO allows QUELO-G to achieve unprecedented calculation throughput with the uncompromised accuracy of quantum mechanics.

Directly applying quantum mechanics (QM) to free energy perturbation (FEP) experiments

QUELO(-G)'s QM-based methods are revolutionizing computational drug design by delivering, for the first time, accurate binding energy predictions for classes of challenging ligands and targets. Ligand classes include covalent, halogenated, highly polarizable, and charged compounds, with targets that include metalloproteins and non-protein targets.

Fast calculations, quantum accuracy

Using QUELO-G, researchers can complete calculations with quantum mechanical accuracy within a fraction of a day, massively accelerating project timelines, and delivering significant value to their research pipelines. Before the development of GECQO and QUELO-G, it was not possible to scale quantum mechanics calculations on current GPU architectures.

NVIDIA Blog Post