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Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
Published on: October 15, 2018
Molecular Quantum Computations on a Protein
Akhil Shajan1, Danil Kaliakin1, Fangchun Liang1
1Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States.
Abstract:
We present the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two conformers of the 303-atom Trp-cage miniprotein. The methodology employs wave function-based embedding (EWF) as the underlying fragmentation framework, in which all atoms in the system are explicitly included in the configuration interaction (CI) simulations. We employ sample-based quantum diagonalization (SQD) solver for challenging fragments and full configuration interaction (FCI) solver for trivial fragments. The EWF-(FCI,SQD) results are compared against EWF-MP2 and EWF-CCSD benchmarks. The impact of fragmentation on the predicted relative energies of the Trp-cage conformers is further evaluated by comparison with unfragmented RI-MP2 and DLPNO-CCSD calculations. The results demonstrate that large-scale electronic configuration interaction (CI) simulations of protein systems containing hundreds or even thousands of atoms can be realized through the combined use of quantum and classical computing resources.
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