Project 14130 and 14131 (GPU, OpenMM21) to ADV

[sizhang]

Releasing new OpenMM21 projects to ADV

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: 14130
stats credit: 28700
timeout: 7
deadline 10
k-factor =0.75
number of atoms: 33134

project number: 14131
stats credit: 16700
timeout: 7
deadline 10
k-factor =0.75
number of atoms: 22554