Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation

Search Page

Filters

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Additional filters

Article Language

Species

Sex

Age

Other

Search Results

57 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Publication Date timeline is not available.
Page 1
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Pavlova A, Lynch DL, Daidone I, Zanetti-Polzi L, Smith MD, Chipot C, Kneller DW, Kovalevsky A, Coates L, Golosov AA, Dickson CJ, Velez-Vega C, Duca JS, Vermaas JV, Pang YT, Acharya A, Parks JM, Smith JC, Gumbart JC. Pavlova A, et al. Among authors: vermaas jv. Chem Sci. 2020 Nov 26;12(4):1513-1527. doi: 10.1039/d0sc04942e. eCollection 2021 Jan 28. Chem Sci. 2020. PMID: 35356437 Free PMC article.
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease.
Pavlova A, Lynch DL, Daidone I, Zanetti-Polzi L, Smith MD, Chipot C, Kneller DW, Kovalevsky A, Coates L, Golosov AA, Dickson CJ, Velez-Vega C, Duca JS, Vermaas JV, Pang YT, Acharya A, Parks JM, Smith JC, Gumbart JC. Pavlova A, et al. Among authors: vermaas jv. bioRxiv [Preprint]. 2020 Sep 10:2020.09.07.286344. doi: 10.1101/2020.09.07.286344. bioRxiv. 2020. Update in: Chem Sci. 2020 Nov 26;12(4):1513-1527. doi: 10.1039/d0sc04942e PMID: 32935106 Free PMC article. Updated. Preprint.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler KG, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers D, Santos-Martins D, Scheinberg A, Sedova A, Shen S, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: vermaas jv. ChemRxiv [Preprint]. 2020 Jul 29. doi: 10.26434/chemrxiv.12725465. ChemRxiv. 2020. Update in: J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010 PMID: 33200117 Free PMC article. Updated. Preprint.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker MB, Baudry J, Bhowmik D, Boehm S, Byler KG, Chen SY, Coates L, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Kneller DW, Kovalevsky A, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers DM, Santos-Martins D, Scheinberg A, Sedova A, Shen Y, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: vermaas jv. J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010. Epub 2020 Dec 16. J Chem Inf Model. 2020. PMID: 33326239 Free PMC article.
Supercomputing Pipelines Search for Therapeutics Against COVID-19.
Vermaas JV, Sedova A, Baker MB, Boehm S, Rogers DM, Larkin J, Glaser J, Smith MD, Hernandez O, Smith JC. Vermaas JV, et al. Comput Sci Eng. 2020 Nov 6;23(1):7-16. doi: 10.1109/MCSE.2020.3036540. eCollection 2021 Jan. Comput Sci Eng. 2020. PMID: 35939280 Free PMC article.
SARS-CoV2 billion-compound docking.
Rogers DM, Agarwal R, Vermaas JV, Smith MD, Rajeshwar RT, Cooper C, Sedova A, Boehm S, Baker M, Glaser J, Smith JC. Rogers DM, et al. Among authors: vermaas jv. Sci Data. 2023 Mar 28;10(1):173. doi: 10.1038/s41597-023-01984-9. Sci Data. 2023. PMID: 36977690 Free PMC article.
Assembly and Analysis of Cell-Scale Membrane Envelopes.
Vermaas JV, Mayne CG, Shinn E, Tajkhorshid E. Vermaas JV, et al. J Chem Inf Model. 2022 Feb 14;62(3):602-617. doi: 10.1021/acs.jcim.1c01050. Epub 2021 Dec 15. J Chem Inf Model. 2022. PMID: 34910495 Free PMC article.
57 results