title: Computer simulation of biomolecule-biomaterial interactions at surfaces and interfaces.
abstract: Biomaterial surfaces and interfaces are intrinsically complicated systems because they involve biomolecules, implanted biomaterials, and complex biological environments. It is difficult to understand the interaction mechanism between biomaterials and biomolecules through conventional experimental methods. Computer simulation is an effective way to study the interaction mechanism at the atomic and molecular levels. In this review, we summarized the recent studies on the interaction behaviors of biomolecules with three types of the most widely used biomaterials: hydroxyapatite (HA), titanium oxide (TiO2), and graphene(G)/graphene oxide(GO). The effects of crystal forms, crystallographic planes, surface defects, doping atoms, and water environments on biomolecules adsorption are discussed in detail. This review provides valuable theoretical guidance for biomaterial designing and surface modification.
authors.affiliation: Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, Sichuan, People's Republic of China. College of Life Science and Technology, MianYang Normal University, Mianyang 621000, Sichuan, People's Republic of China.
authors.forename: Qun
authors.initials: Q
authors.lastname: Wang
authors.forename: Meng-hao
authors.initials: MH
authors.lastname: Wang
authors.forename: Ke-feng
authors.initials: KF
authors.lastname: Wang
authors.forename: Yaling
authors.initials: Y
authors.lastname: Liu
authors.forename: Hong-ping
authors.initials: HP
authors.lastname: Zhang
authors.forename: Xiong
authors.initials: X
authors.lastname: Lu
authors.forename: Xing-dong
authors.initials: XD
authors.lastname: Zhang
mesh_terms: D000596:Amino Acids / Q000737:chemistry; D001672:Biocompatible Materials / Q000737:chemistry*; D002130:Calcium Phosphates / Q000737:chemistry; D003198:Computer Simulation; D003461:Crystallography; D017886:Durapatite / Q000737:chemistry; D006108:Graphite / Q000737:chemistry; D008422:Materials Testing; D008958:Models, Molecular; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry; D011108:Polymers / Q000737:chemistry; D011506:Proteins / Q000737:chemistry; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry
chemical_list: D000596:Amino Acids; D001672:Biocompatible Materials; D002130:Calcium Phosphates; D010455:Peptides; D011108:Polymers; D011506:Proteins; C022045:octacalcium phosphate; C009495:titanium dioxide; D006108:Graphite; D017886:Durapatite; D014025:Titanium