Our group are dedicated to theoretical and computational study of fundamental interactions between nanomaterials and bio-systems, aiming at the worldwide problem of theoretically predicting the biological behaviors of nanomaterials in living cells. We closely collaborate with research teams inside and outside China. We have recently developed a set of theoretical models predicting the roles of catalytic nanomaterials in regulating signaling pathways of living cells, and established computer-aided design schemes for nanomedicine development. Our results have broken through the traditional perception that the mechanisms of nanocatalysis in biosystems can be understood by drawing analogy with those of enzyme catalysis, and have provided theoretical tools for de novo design of nanomaterials for tumor chemodynamic therapy, alleviating tumor hypoxia, bio-antioxidant, etc.