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The neutralization effect of montelukast on SARS-CoV-2 is shown by multiscale in silico simulations and combined in vitro studies

Serdar Durdağı, Timuçin Avşar, Müge Didem Orhan, Müge Serhatlı, Bertan Koray Balcıoğlu, Hasan Ümit Öztürk, Alişan Kayabölen, Yüksel Çetin, Tugba Bagcı-Önder, Şaban Teki̇n,

Molecular Therapy · 2021 · 35 citations · 51 references

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References

51

Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

Chaolin Huang, Yeming Wang, Xingwang Li et al. · The Lancet · 2020 · 51.8K citations · Full text

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Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

, , +14

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

, , +13

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

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Extra Precision Glide:  Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

Richard A. Friesner, Robert B. Murphy, Matthew P. Repasky et al. · Journal of Medicinal Chemistry · 2006 · 6.9K citations

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