Project 14126 (GPU, OpenMM21) to FAH

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Project 14126 (GPU, OpenMM21) to FAH

Post by sizhang » Sat Jan 05, 2019 7:11 pm

Releasing OpenMM21 project 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: 14126
stats credit: 30400
timeout: 7
deadline 10
k-factor =0.75
number of atoms: 17096

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