Dingguo Xu1*, Xiong Lu2, Jiandong Ye3

1Sichuan University, Chengdu, 610064, China

2Southwest Jiaotong University, Chengdu, 610031, China

3South China University of Technology, Guangzhou, 510641, China

EXTENDED ABSTRACT: We have developed a high-throughput computing platform (BF-Web) for biomaterials, which has been applied in the molecular dynamic simulations of calcium phosphate/collagen-based biomaterials. The docking of biomolecule to biomaterial surface has been realized. For ion-doped hydroxyapatite (HA) systems, the workflows were established for force field refinement, structural optimization and properties calculations by combining first principles calculation and machine learning method. The mechanism of amino acids regulating the morphology of HA and the mechanism of calcium phosphate nucleation and mineralization on the surface of collagen were studied, which provided useful information on for controlling the preparation of HA. The materials genome database for bone and cartilage repair materials has been completed, which stored nearly 200,000 pieces of bone and cartilage repair material data. The data types covered the components, preparation methods, physical and chemical properties and biological properties of bone and cartilage repair materials. Through constructing high-throughput experimental equipment, high-throughput screening of functionally active ions doping in Ca/P based materials was conducted based on osteoinducibility, and then in vivo verification was carried out through the animal experiments. A "self-setting calcium phosphate bone repair material" product with excellent osteoinducibility has been developed, and its clinical trials have been conducted. The osteoinductive and bone regenerative effects of 3D-printed scaffolds with different pore structures and macrochannels-micro/nano surface morphology multi-structures were investigated. To date, the initial clinical trials had shown a very promising results, and the application procedure of CFDA product registration certificate has been started.

Keywords: Material Genome Engineering; Bone repair material; High-throughput computational platform; Materials genome database; self-setting calcium phosphate bone repair material