AI force fields, trained on quantum mechanical data, provide better accuracy than classical counterparts with the same throughput.
BOSTON, Aug. 7, 2024 /PRNewswire-PRWeb/ — Quantum Simulation Technologies, Inc. (QSimulate) announces the release of the quantum-powered AI force field, which is interfaced with the free energy perturbation (FEP) workflow in the QUELO product. This latest enhancement to QUELO allows customers to easily access quantum accuracy at the speed of classical throughput, striking the optimal balance of accuracy and efficiency for many lead optimization problems.
Through the industry’s first quantum-mechanics-based FEP, QUELO has previously enabled FEP simulations of ligands and targets that were otherwise intractable, including covalent binders, binders to metalloproteins, et cetera; this new addition further establishes QUELO’s position as the most powerful, widely applicable, high-accuracy solution for small molecule lead optimization. The new version of QUELO also features improved GPU implementation with mixed precision support, improved protein and ligand preparation and alignment, and a grand canonical Monte Carlo approach for water molecules in the binding pockets.
Following its initial release in 2023, QUELO experienced rapid adoption as dozens of industry leaders recognized the incredible advantage of quantum-based FEP for lead optimization. Given these inherent advantages, a market emerged for a quantum approach with the same throughput as classical approaches, especially for customers screening multiple thousands of ligands. In response, QSimulate has introduced novel quantum-powered AI force fields for FEP simulations in QUELO to democratize the quantum-accuracy advancements to a broader audience.
Unlike conventional machine learning (ML) force fields, such as neural network potentials, QSimulate’s quantum-powered AI force field is as efficient as classical force fields. This is realized by integrating AI-derived internal coordinate parameters into the classical force field. In addition, QSimulate’s AI force field offers high transferability compared to conventional ML force fields; the advantage is most pronounced when encountering conformations that are not well represented in the training set, situations where the other approaches incur a catastrophic breakdown.
QUELO is a part of QSimulate’s broader mission to utilize quantum mechanics to revolutionize computer-aided drug discovery (CADD) by expanding the applicability, reliability, and value of computational chemistry for drug discovery, from small molecules to peptides, and to biologics. For more information, visit the QUELO webpage.
About QSimulate
Founded in 2019 and headquartered in Boston, MA, QSimulate is a leader in quantum simulation technology for research and development. The company offers a range of products and services designed to leverage the power of quantum mechanics to solve industrial-scale problems like never before. To learn more, visit https://qsimulate.com/, or contact QSimulate at [email protected].
Media Contact
Trevor Barsamian, QSimulate, 1 617-249-4828, [email protected], qsimulate.com
SOURCE QSimulate
