量子计算机
计算机科学
计算科学
工作流程
量子
量子位元
嵌入
理论计算机科学
国际商用机器公司
量子算法
配体(生物化学)
算法
计算化学
作者
Josh John Mellor Kirsopp,Cono Di Paola,David Zsolt Manrique,Michal Krompiec,Gabriel Greene-Diniz,Wolfgang Guba,Agnes Meyder,Detlef Wolf,Martin Strahm,David Muñoz Ramo
摘要
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the Variational Quantum Eigensolver (VQE) approach for finding molecular electronic ground states. A series of $\beta$-secretase (BACE1) inhibitors is rank-ordered using binding energy differences calculated on the latest superconducting transmon (IBM) and trapped-ion (Honeywell) Noisy Intermediate Scale Quantum (NISQ) devices. This is the first application of real quantum computers to the calculation of protein-ligand binding energies. The results shed light on hardware and software requirements which would enable the application of NISQ algorithms in drug design.
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