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News

Meet the classic paper: Sorin and Pande 2005

March 17, 2022 by Vincent Voelz
Figure 12 from the Sorin and Pande 2005 paper on helix-coil kinetics, showing complex kinetics between a surprising variety of non-helical states as well.

We revisit a classic paper from Folding@home’s early days in which the supposedly simple dynamics of a simple peptide turns out to be much more exciting than expected.

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Evaluating protein force fields

January 31, 2022 by Angela Bowman
Ribbon diagram of the Trp cage 20 amino acid miniprotein

New projects from the Voelz lab focus on assessing how well modern force fields can model proteins, the biological machines of the cell.

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Unprotected peptide macrocyclization and stapling via a fluorine-thiol displacement reaction

January 17, 2022 by Anton Thynell
Ribbon diagrams of four stapled helical peptides with "staples" shown in stick.

Over 1.8 milliseconds of simulation time on Folding@home helps understand a new class of stapled peptide therapeutics that show enhanced inhibition of cancer cell growth.

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SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids

January 15, 2022 by Anton Thynell
An experimental paper from the COVID Moonshot consortium—a collaboration involving Folding@home to discover new SARS-CoV-2 antivirals—shows that a compound discovered with the help of Folding@home is effective in suppressing the eplication of SARS-CoV-2.

An experimental paper from the COVID Moonshot consortium—a collaboration involving Folding@home to discover new SARS-CoV-2 antivirals—shows that a compound discovered with the help of Folding@home is effective in suppressing the eplication of SARS-CoV-2.

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2021 in review, and happy new year 2022

January 3, 2022 by Greg Bowman
World map showing global distribution of Folding@home users from Nature Chemistry 13:651–659, 2021 paper.

This past year, we have largely focused on following through on our commitment to take on SARS-CoV-2. Looking ahead, there’s more work to be done on the pandemic, and we…

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COVID MOONSHOT SPRINT 11: The home stretch

December 27, 2021 by John Chodera
Spirocyclic compound scaffold used as the basis for COVID Moonshot Sprint 11

Rev up your GPUs and help us in the final stretch of nominating a patent-free oral antiviral for preclinical studies!

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Editorial: Experiments and Simulations: A Pas de Deux to Unravel Biological Function

December 15, 2021 by Anton Thynell
Folding@home Director Greg Bowman steps into an experimental biology laboratory.

In a new Editorial, Folding@home Director Greg Bowman and collaborators explain how simulation and experiment can work together to illuminate the detailed mechanisms of biology and disease.

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Equilibrium fluctuations of a single folded protein reveal a multitude of potential cryptic allosteric sites

December 9, 2021 by Anton Thynell
Crystal structures of TEM-1 β-lactamase (A) in the absence of ligand and (B) in the presence of an allosteric inhibitor that reveals a cryptic binding site between helices 11 and 12.

A new paper from the Bowman lab proposes that potentially druggable cryptic allosteric sites may be even more ubiquitous than previously thought, and that our new simulation methods should be a valuable means of guiding the search for such sites.

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Classic paper: Improved coarse-graining of Markov state models via explicit consideration of statistical uncertainty

December 9, 2021 by Anton Thynell
Hierarchy of microstate clusters into macrostates achieved with Bayesian Agglomerative Clustering (BACE)

This classic paper from Folding@home Director Greg Bowman describes a Bayesian approach to clustering microstates into metastable states for building Markov state models, a foundational Folding@home technology.

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Circulating SARS-CoV-2 spike N439K variants maintain fitness while evading antibody-mediated immunity

December 9, 2021 by Anton Thynell
Graphical abstract for paper showing the emergence of SARS-CoV-2 mutants that challenge antibody effectiveness

Folding@home helps experimental collaborators understand mutations that drive increased fitness of SARS-CoV-2 mutants.

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