Project 14310 (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: 14310
stats credit: 38000
timeout: 5
deadlin: 7
k-factor =0.75
number of atoms: 13231