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Unraveling the binding mechanism of the active form of Remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations.
Chem Phys Lett. 2022 Jul 16;799:139638. doi: 10.1016/j.cplett.2022.139638. Epub 2022 Apr 20.
Chem Phys Lett. 2022.
PMID: 35475235
Free PMC article.
Novel inhibitors to ADP ribose phosphatase of SARS-CoV-2 identified by structure-based high throughput virtual screening and molecular dynamics simulations.
Patel DC, Hausman KR, Arba M, Tran A, Lakernick PM, Wu C.
Patel DC, et al. Among authors: hausman kr.
Comput Biol Med. 2022 Jan;140:105084. doi: 10.1016/j.compbiomed.2021.105084. Epub 2021 Nov 30.
Comput Biol Med. 2022.
PMID: 34891093
Free PMC article.
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Inhibition Mechanism of Anti-TB Drug SQ109: Allosteric Inhibition of TMM Translocation of Mycobacterium Tuberculosis MmpL3 Transporter.
Carbone J, Paradis NJ, Bennet L, Alesiani MC, Hausman KR, Wu C.
Carbone J, et al. Among authors: hausman kr.
J Chem Inf Model. 2023 Aug 28;63(16):5356-5374. doi: 10.1021/acs.jcim.3c00616. Epub 2023 Aug 17.
J Chem Inf Model. 2023.
PMID: 37589273
Free PMC article.
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