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

145 results

Filters applied: . Clear all
Results are displayed in a computed author sort order. The Publication Date timeline is not available.
Page 1
SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome.
Zimmerman MI, Porter JR, Ward MD, Singh S, Vithani N, Meller A, Mallimadugula UL, Kuhn CE, Borowsky JH, Wiewiora RP, Hurley MFD, Harbison AM, Fogarty CA, Coffland JE, Fadda E, Voelz VA, Chodera JD, Bowman GR. Zimmerman MI, et al. Among authors: bowman gr. bioRxiv [Preprint]. 2020 Oct 7:2020.06.27.175430. doi: 10.1101/2020.06.27.175430. bioRxiv. 2020. Update in: Nat Chem. 2021 Jul;13(7):651-659. doi: 10.1038/s41557-021-00707-0 PMID: 32637963 Free PMC article. Updated. Preprint.
SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome.
Zimmerman MI, Porter JR, Ward MD, Singh S, Vithani N, Meller A, Mallimadugula UL, Kuhn CE, Borowsky JH, Wiewiora RP, Hurley MFD, Harbison AM, Fogarty CA, Coffland JE, Fadda E, Voelz VA, Chodera JD, Bowman GR. Zimmerman MI, et al. Among authors: bowman gr. Nat Chem. 2021 Jul;13(7):651-659. doi: 10.1038/s41557-021-00707-0. Epub 2021 May 24. Nat Chem. 2021. PMID: 34031561 Free PMC article.
Accelerating Cryptic Pocket Discovery Using AlphaFold.
Meller A, Bhakat S, Solieva S, Bowman GR. Meller A, et al. Among authors: bowman gr. J Chem Theory Comput. 2023 Jul 25;19(14):4355-4363. doi: 10.1021/acs.jctc.2c01189. Epub 2023 Mar 22. J Chem Theory Comput. 2023. PMID: 36948209 Free PMC article.
Rapid equilibrium sampling initiated from nonequilibrium data.
Huang X, Bowman GR, Bacallado S, Pande VS. Huang X, et al. Among authors: bowman gr. Proc Natl Acad Sci U S A. 2009 Nov 24;106(47):19765-9. doi: 10.1073/pnas.0909088106. Epub 2009 Sep 29. Proc Natl Acad Sci U S A. 2009. PMID: 19805023 Free PMC article.
145 results