243 citations
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physics.chem-ph2020★ 20 cited
Quantum Simulations of SARS-CoV-2 Main Protease Mpro Enable Accurate Scoring of Diverse Ligands
Yuhang Wang, Sruthi Murlidaran, David A. Pearlman
The COVID-19 pandemic has led to unprecedented efforts to identify drugs that can reduce its associated morbidity/mortality rate. Computational chemistry approaches hold the potent…
physics.chem-ph2020★ 5 cited
Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]
Edward F. Valeev, Toru Shiozaki
We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals…
physics.chem-ph2019★ 42 cited
Efficient and Stochastic Multireference Perturbation Theory for Large Active Spaces within a Full Configuration Interaction Quantum Monte Carlo Framework
Robert J. Anderson, Toru Shiozaki, George H. Booth
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as…