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Category: Papers

SARS-CoV-2 Nsp16 activation mechanism and a cryptic pocket with pan-coronavirus antiviral potential

December 16, 2020 by Greg Bowman

As we all know, coronaviruses are a major threat to human health. In the past two decades these viruses have caused three epidemics: SARS in 2004, MERS in 2012, and…

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Citizen Scientists Create an Exascale Computer to Combat COVID-19

July 26, 2020 by Anton Thynell

Maxwell I Zimmerman, Justin R Porter, Michael D Ward, Sukrit Singh, Neha Vithani, Artur Meller, Upasana L Mallimadugula, Catherine E Kuhn, Jonathan H Borowsky, Rafal P Wiewiora, Matthew F D Hurley, Aoife M Harbison, Carl A Fogarty, Joseph E Coffland, Elisa Fadda, Vincent A Voelz, John…

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Conformational distributions of isolated myosin motor domains encode their mechanochemical properties.

June 4, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/32479265?dopt=Abstract

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Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.

March 5, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/32134250?dopt=Abstract

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Microcanonical coarse-graining of the kinetic Ising model.

March 2, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/32113343?dopt=Abstract

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Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.

February 28, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/32107702?dopt=Abstract

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Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.

February 13, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/32052350?dopt=Abstract

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The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.

January 27, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/31984465?dopt=Abstract

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Spatial and temporal alterations in protein structure by EGF regulate cryptic cysteine oxidation.

January 22, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/31964804?dopt=Abstract

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Adaptive Markov state model estimation using short reseeding trajectories.

January 16, 2020 by Anton Thynell

https://www.ncbi.nlm.nih.gov/pubmed/31941308?dopt=Abstract

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