Aim

Design Transmembrane Ion Channels: Use generative ML models (e.g., diffusion models) to design synthetic ion channels with desired ion selectivity and gating properties.

Engineer Small Therapeutic Proteins/Peptides: Apply protein language models and reinforcement learning to create stable peptides that modulate ion channels or cross membranes.

Integrate ML-MD Pipelines: Develop workflows with OpenMM that iteratively connect ML design, high-throughput simulations, and experimental feedback for streamlined drug discovery.

Design Therapeutic Antibodies: Leverage deep learning frameworks (e.g., generative antibody models) to design or optimize antibodies that bind to extracellular domains of ion channels for targeted modulation.