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Limitations of Atomistic Molecular Dynamics to Reveal Ejection of Proteins from Charged Nanodroplets.
J Phys Chem B. 2023 Jun 1;127(21):4829-4842. doi: 10.1021/acs.jpcb.3c01313. Epub 2023 May 22.
J Phys Chem B. 2023.
PMID: 37216215
An in silico discovery of potential 3CL protease inhibitors of SARS-CoV-2 based upon inactivation of the cysteine 145-Histidine 41 catalytic dyad.
Mishra B, Ballaney P, Saha G, Shinde A, Banerjee S, Thimmakondu VS, Aduri R.
Mishra B, et al. Among authors: ballaney p.
J Biomol Struct Dyn. 2023 May;41(8):3167-3186. doi: 10.1080/07391102.2022.2047108. Epub 2022 Mar 9.
J Biomol Struct Dyn. 2023.
PMID: 35261325
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