Project 14127 (GPU, OpenMM21) to FAH

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Project 14127 (GPU, OpenMM21) to FAH

Post by sizhang » Fri Jan 11, 2019 4:59 pm

Releasing new OpenMM21 projects to FAH

These simulations are designed to test our understanding the folding mechanism of alpha-helical hairpins. We are trying to study how disulfide cross-linkers and sequence variants affect the folding thermodynamics and kinetics of these proteins, to learn how we might better use molecular simulation methods to design effective protein binder scaffolds, for use as "affibody" cancer therapeutics, for example.

project number: 14127
stats credit: 27200
timeout: 7
deadline 10
k-factor =0.75
number of atoms: 11834
GPU=NVIDIA GPUSpecies >= 5

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