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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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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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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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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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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Folding@home helps experimental collaborators understand mutations that drive increased fitness of SARS-CoV-2 mutants.
Read moreAn ideal anti-SARS-CoV-2 antibody would resist viral escape 1-3 , have activity against diverse SARS-related coronaviruses 4-7 , and be highly protective through viral neutralization 8-11 and effector functions 12,13 . Understanding how these properties relate to each other and vary across epitopes would aid development of antibody therapeutics and guide vaccine design…
Read moreMarkov state models (MSMs) have been widely applied to study the kinetics and pathways of protein conformational dynamics based on statistical analysis of molecular dynamics (MD) simulations. These MSMs coarse-grain both configuration space and time in ways that limit what kinds of observables they can reproduce with high fidelity over different spatial and te…
Read moreThe SARS-CoV-2 main viral protease (Mpro) is an attractive target for antivirals given its distinctiveness from host proteases, essentiality in the viral life cycle and conservation across coronaviridae. We launched the COVID Moonshot initiative to rapidly develop patent-free antivirals with open science and open data. Here we report the use of machine learnin…
Read moreAn ideal therapeutic anti-SARS-CoV-2 antibody would resist viral escape1-3, have activity against diverse sarbecoviruses4-7, and be highly protective through viral neutralization8-11 and effector functions12,13. Understanding how these properties relate to each other and vary across epitopes would aid the development…
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