title: The selective interaction between silica nanoparticles and enzymes from molecular dynamics simulations.
abstract: Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the interaction mode between the nano-particles and proteins. In this study, we investigate the orientation and adsorption between several enzymes (cytochrome c, RNase A, lysozyme) and 4 nm/11 nm silica nanoparticles (SNPs) by using molecular dynamics (MD) simulation. Our results show that three enzymes are adsorbed onto the surfaces of both 4 nm and 11 nm SNPs during our MD simulations and the small SNPs induce greater structural stabilization. The active site of cytochrome c is far away from the surface of 4 nm SNPs, while it is adsorbed onto the surface of 11 nm SNPs. We also explore the influences of different groups (-OH, -COOH, -NH2 and CH3) coated onto silica nanoparticles, which show significantly different impacts. Our molecular dynamics results indicate the selective interaction between silicon nanoparticles and enzymes, which is consistent with experimental results. Our study provides useful guides for designing/modifying nanomaterials to interact with proteins for their bio-applications.
authors.affiliation: Institute of Functional Nano & Soft Materials (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China.
authors.forename: Xiaotian
authors.initials: X
authors.lastname: Sun
authors.affiliation: Institute of Functional Nano & Soft Materials (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China.
authors.forename: Zhiwei
authors.initials: Z
authors.lastname: Feng
authors.affiliation: Institute of Functional Nano & Soft Materials (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China.
authors.forename: Liling
authors.initials: L
authors.lastname: Zhang
authors.affiliation: Institute of Functional Nano & Soft Materials (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China.
authors.forename: Tingjun
authors.initials: T
authors.lastname: Hou
authors.affiliation: Institute of Functional Nano & Soft Materials (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China.
authors.forename: Youyong
authors.initials: Y
authors.lastname: Li
mesh_terms: D045304:Cytochromes c / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D009113:Muramidase / Q000378:metabolism*; D053758:Nanoparticles / Q000737:chemistry*; D012259:Ribonuclease, Pancreatic / Q000378:metabolism*; D012822:Silicon Dioxide / Q000737:chemistry*
chemical_list: D012822:Silicon Dioxide; D045304:Cytochromes c; D012259:Ribonuclease, Pancreatic; D009113:Muramidase