CORE22 project 11739 coming to ADVANCED

[rafwiewiora]

Another new CORE22 science coming to ADVANCED!

11739:
# atoms: 67590 (average, number of atoms varies between RUNs due to different protein sequences, hence PPD will vary)
credit: 11110
k-factor: 0.75
timeout: 5.8d
deadline: 8.2d
precision: mixed

This is an exploratory project for advancing Folding@home to protein-family scale and comparative modeling of many protein mutants in cancers. We're simulating an initial ten out of thousands of designer mini proteins from this awesome paper from the Rosetta team: https://science.sciencemag.org/content/357/6347/168. This dataset will be used to study: strategies for comparative modeling of mutants, connection between sequence and dynamics for a large group of structurally-same proteins, reproduction of experimental (hydrogen-deuterium exchange) differences in dynamics by simulation. With the new core in hand, we are also testing an algorithmic speed up of the simulations -- by changing the mass of hydrogens in simulation ('hydrogen mass repartitioning', which doesn't affect the dynamics), the simulation timestep can be increased from 2 fs to 5 fs, giving us a 2.5x speedup in science at no cost!

[rafwiewiora]

Please use the 11737 project feedback thread: viewtopic.php?f=74&t=32073