Folding Forum

[CPU, A8] project 15500 has now been released to FAH These are simulations of the Pru domain of rpn13, a subunit of the human proteasome and cancer target. Project description here: https://stats.foldingathome.org/project/15500 These jobs are limited to CPU>=6. <atoms v="31716"/> <stats_cr...

Projects 12495 and 12497 are now released to FAH! These projects are relative binding free energy calculations orchestrated via alchemiscale.org. We are studying how distributed computing and active learning can be used for drug discovery. More details can be found at https://stats.foldingathome.org...

As @musiqaz suspected, we somehow managed to break our WU continuation scripts for p12474. We've turned this project off for now, and restarted the server. Please let us know if you see any more of this behavior for other projects!

Hi @arisu --

Interesting observation! The parameter is something the project owner could indeed tweak if it were useful.

According to https://stats.foldingathome.org/project/18240, this project is owned by Justin Miller. I'll alert him to your post.

Vince

Releasing [CPU, A8] p12485 to FAH, constrained to CPU >= 12 machines Description: https://stats.foldingathome.org/project/12485 Settings: <runs v="23"/> <clones v="50"/> <gens v="1000"/> <atoms v="113689"/> <stats_credit v="9430"/> <timeout v="2...

Releasing [CPU, A8] p12480-12481 to FAH, constrained to CPU <= 12 machines Description: https://stats.foldingathome.org/project/12480 Settings for p12480 <runs v="64"/> <clones v="50"/> <gens v="1000"/> <atoms v="3753"/> <stats_credit v="1305"/> <tim...

Releasing [CPU, A8] p12474–9 to FAH, constrained to CPU >= 12 machines Description: https://stats.foldingathome.org/project/12474 <runs v="26"/> <clones v="100"/> <gens v="1000"/> <atoms v="180271"/> <stats_credit v="65710"/> <deadline v="5.0&qu...

Projects 12470 through 12473 are released to full FAH. expanded-ensemble (EE) simulations to be used to predict log P values for small molecules in toluene. These project is limited to >=12 CPUs. <project type="GRO_A8" id="12470"> <stats_credit v="25395"/> <project type...

Releasing [CPU, A8] p12466–9 to FAH, constrained to CPU <= 12 machines Description These are expanded-ensemble simulations of linear and cyclic tetrapeptides in organic solvents, designed to study how peptide stereochemistry influences cyclization efficiency in synthesis. See: * https://stats.foldin...

We are now releasing [CPU, A8] p12463 to full FAH. These are regular MD simulations of a small *peptoid* (i.e. N-substituted oligoglycine) that we are performing to test force field accuracy and enhanced sampling of cis/trans isomerization transitions in the backbone amides. One wrinkle: because thi...

Releasing [CPU, A8] p12462 to FAH. These are expanded-ensemble simulations of a small *peptoid* (i.e. N-substituted oligoglycine) that we are performing to test force field accuracy and enhanced sampling of cis/trans isomerization transitions in the backbone amides. One wrinkle: because this is a no...

Releasing [CPU, A8] p12460 and p12461 to FAH Description These are expanded-ensemble simulations of linear tetrapeptides in organic solvents, designed to study how peptide stereochemistry influences cyclization efficiency in synthesis. See: * https://stats.foldingathome.org/project/12460 * https://s...

Releasing GPU project p18488 to full FAH. These are OpenMM simulations of small-molecule fragments binding to the SARS CoV-2 main protease. More info at the project description: https://stats.foldingathome.org/project/18488 <project type="OPENMM_22" id="18488"> <atoms v="131...

Releasing CPU project 18457 to FAH (finally! These were stuck on BETA for a while :) These are simulations of stapled peptide GABARAP inhibitors in solution -- more info at: https://stats.foldingathome.org/project/18457 <project type="GRO_A8" id="18457"> <min-core-version v="...

The Voelz lab is releasing a new GPU project, aimed at understanding the conformational dynamics of dimers of an enzyme called PTPσ. It's almost a half-million atoms so be aware of the large download. Happy folding! See also: https://stats.foldingathome.org/project/12424 Project 12424 <atoms v=“4384...