News

Reconciling simulated ensembles of apomyoglobin with experimental HDX data using Bayesian inference and multi-ensemble Markov State Models.

January 9, 2020 by Anton Thynell

Hydrogen/deuterium exchange (HDX) is a powerful technique to investigate protein conformational dynamics at amino acid resolution. Because HDX provides a measurement of solvent exposure of backbone hydrogens, ensemble-averaged over potentially slow kinetic processes, it has been challenging to use HDX protection factors to refine structural ensembles obtained from molecular dynamics simulations. This entails two dual challenges: (1) identifying structural observables that best correlate with ba…

The Cap-Snatching SFTSV Endonuclease Domain Is an Antiviral Target.

January 8, 2020 by Anton Thynell

Severe fever with thrombocytopenia syndrome virus (SFTSV) is a tick-borne virus with 12%-30% case mortality rates and is related to the Heartland virus (HRTV) identified in the United States. Together, SFTSV and HRTV are emerging segmented, negative-sense RNA viral (sNSV) pathogens with potential global health impact. Here, we characterize the amino-terminal cap-snatching endonuclease domain of SFTSV polymerase (L) and solve a 2.4-Å X-ray crystal structure. While th…

Thanks for a great 2019

December 30, 2019 by Greg Bowman

Thanks to everyone who has contributed to Folding@home over the past year! We greatly appreciate the computer time, human time, and financial resources you contribute to support our science. With…

Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.

December 20, 2019 by Anton Thynell

Partition coefficients describe the equilibrium partitioning of a single, defined charge state of a solute between two liquid phases in contact, typically a neutral solute. Octanol-water partition coefficients ([Formula: see text]), or their logarithms (log P), are frequently used as a measure of lipophilicity in drug discovery. The partition coefficient is a physicochemical property that captures the thermodynamics of relative solvation between aqueous and nonpolar phases, and the…

Tax deductible gifts to FAH

November 21, 2019 by Greg Bowman

As the end of the year approaches, please consider supporting Folding@home by making a tax deductible gift through Washington University at this link (please make sure Folding@home is specified under…

Upload issues

October 25, 2019 by Greg Bowman

We’re working on resolving issues with uploads to servers at Temple University (155.247.166.*). There appears to be a combination of 1) networking issues and 2) pausing of work units resulting…

A Small-Molecule Pan-Id Antagonist Inhibits Pathologic Ocular Neovascularization.

October 24, 2019 by Anton Thynell

Id helix-loop-helix (HLH) proteins (Id1-4) bind E protein bHLH transcription factors, preventing them from forming active transcription complexes that drive changes in cell states. Id proteins are primarily expressed during development to inhibit differentiation, but they become re-expressed in adult tissues in diseases of the vasculature and cancer. We show that the genetic loss of Id1/Id3 reduces ocular neovascularization in mouse models of wet age-related macular degeneration (AMD) a…