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QSimulate: Next Generation Free Energy Simulations Powered by Quantum Calculations
Relative free energy calculations, such as FEP, have been widely adopted by the pharmaceutical industry for lead optimization in the past decade. Having addressed initial sampling issues with widely available and inexpensive parallelism (GPU or cloud-based CPU), it is clear that FEP calculations work very well for some systems, but that there are many systems for which they fail to produce reliable results. It is generally believed that the remaining roadblock for these systems where FEP does not perform well arises from limitations of the classical force field used with FEP. Classical force fields struggle with many ligand/protein systems. These force fields are insufficient to properly reflect halogenation, polarizability, metal coordination, covalency, pi-interactions, and the subtleties of an even more extensive set of interactions. To properly treat these systems, a quantum mechanical representation is required.

QSimulate has developed QUELO, the first implementation of FEP that integrates a quantum mechanical representation of the ligand and surrounding residues to circumvent the limitations of the classical force field. Our implementation has been optimized for parallelism, requires no compromises in MD sampling, has been integrated into an easy-to-use automated workflow, and provides turnaround compatible with modern drug discovery. QUELO addresses the final obstacle to the broad applicability of FEP.

David A Pearlman, PhD, Vice President, Product, QSimulate Inc


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David Pearlman
Vice President, Product @QSimulate Inc.