Key Advantages
● Coordinated QM → MD → CG → BD workflow: Each scale informs the next, ensuring continuity in physical interpretation.
● Efficient treatment of large biological assemblies: CG and BD models extend simulation reach without losing essential structural features.
● Mechanistic clarity across scales: Captures transitions, domain motions, and energetic events that cannot be seen with a single-resolution method.
● Custom project design: Simulation choices, resolution levels, and coupling methods are selected based on system type and research goals.
● Documented and validated workflows: Cross-scale transformations, parameter mappings, and QC procedures are fully traceable.
Applications
● Target and mechanism studies: Exploring binding, functional motions, and dynamic organization within large biomolecular complexes.
● Conformational sampling of large systems: Assessing domain movements, assembly stability, and long-timescale transitions.
● Nanomaterial and biomolecule interaction modeling: Evaluating adsorption, penetration, and structural reorganization at interfaces.
● Membrane process simulations: Investigating fusion, transport, clustering, or curvature formation at mesoscopic scales.
● Multi-resolution modeling of assemblies: Supporting structural biology, protein design, and synthetic biology projects.
