243 citations
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Showing 2020 · physics.chem-phShow all
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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…