东南大学学报（自然科学版）Issue(1)：123-128,6.DOI:10.3969/j.issn.1001-0505.2014.01.022
白蛋白和石墨烯的结构及其相互作用的分子动力学模拟
Molecular dynamics simulations of albumin and graphene structures and their interaction
摘要
Abstract
Molecular dynamics simulations were used to study the interaction between albumin and graphene surface.During the simulation,Gromacs software was used to collect and analyze data, and VMD software was used to realize visualization of structures.First,the periodic boundary condi-tion was established.The constant temperature and pressure ensemble was adopted in a limited space with the side length of 9 nm,and the original vacuum conformation of albumin was optimized under the force field ffgmx,so that equilibrium in the aqueous phase was reached.Then,the optimized stable albumin in the aqueous phase was used as a model to build the overall conformation and inter-action interface with graphene.Finally,after 500 ps of the dynamic process under periodic boundary conditions,the adsorption of albumin onto the graphene surface was completed.The energy,trajec-tory of residues,torsion angle and other data were analyzed,and the adsorption sites of albumin on the graphene surface were determined to be 90 to 97 peptide 90ALA-91GLY-92ILE-93THR-94SER-95 ASP-96 PHE-97 TYR.关键词
分子动力学模拟/白蛋白/石墨烯/相互作用机制Key words
molecular dynamics simulation/albumin/graphene/interaction mechanism分类
医药卫生引用本文复制引用
孙颖,丁佳丽,宗皓,王健丹,吕晓迎..白蛋白和石墨烯的结构及其相互作用的分子动力学模拟[J].东南大学学报（自然科学版）,2014,(1):123-128,6.基金项目
国家自然科学基金资助项目（31271012）． （）
