The FFX platform targets open research questions in the areas of:

• Understanding the effect of missense variants on protein structure, thermodynamics and molecular phenotype.
• Prediction of the structure, thermodynamic stability and solubility of organic polymer crystals.
• Designing biomolecules in both soluble and crystalline environments.

Performance

• For large systems such as the protein DHRF in water, FFX can offload simulations to a GPU using OpenMM. Using the polarizable AMOEBA force field with PME electrostatics, DHRF in water executes at ~20-40 nsec per day depending on GPU.
• For organic crystals with small unit cells and/or space group symmetry (e.g., Compound 23), FFX utilizes a highly specialized CPU code path that achieves ~300 to 400 nsec per day of aggregate sampling on a recent Intel processor.

Download

Install

User Manual

Applications