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A Simulation Control Method of Protein Adsorption Behavior on Titanium Dioxide Surface

A titanium dioxide and protein technology, applied in the field of biomaterial simulation, can solve problems such as studying proteins, and achieve the effects of high computational efficiency, low cost and high consistency

Active Publication Date: 2022-03-29
SOUTH CHINA UNIV OF TECH
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Problems solved by technology

[0005] In order to solve the problem that existing experimental techniques are difficult to study protein adsorption behavior on the nanometer scale, the purpose of the present invention is to establish a computer-based, time-saving and labor-saving method to simulate the adsorption behavior of proteins on the surface of biological materials, and provide a Simulation regulation method of protein adsorption conformation and adsorption strength

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  • A Simulation Control Method of Protein Adsorption Behavior on Titanium Dioxide Surface
  • A Simulation Control Method of Protein Adsorption Behavior on Titanium Dioxide Surface
  • A Simulation Control Method of Protein Adsorption Behavior on Titanium Dioxide Surface

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Embodiment

[0031] A simulation control method for the adsorption behavior of bovine serum albumin on the surface of titanium dioxide, the specific steps are as follows:

[0032] (1) From the metal oxide crystal structure library that comes with the Materials Studio software, import the titanium dioxide rutile crystal structure (TiO 2 _rutile). The rutile (001) surface structure was obtained by surface cutting, and the minimum composition unit was determined, each unit containing 3 TiO 2 molecular;

[0033] (2) With the help of Gromacs software, the smallest unit is copied and superimposed in an arrangement of 38×20×5 to obtain a smooth titanium dioxide surface with a size of 15nm×15nm×5nm (the schematic diagram of its structure is shown in Figure 1a shown);

[0034] (3) Obtain the molecular structure of bovine serum albumin from the protein database, its protein number is 4F5S, and complete the missing residues in the structure; optimize the protein structure in advance, including ene...

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Abstract

The invention discloses a simulation control method for the adsorption behavior of protein on the surface of titanium dioxide. The method is: (1) construct a material surface model; (2) establish a protein-surface-solution system model, and use molecular dynamics software to simulate the adsorption process of proteins on the surface; (3) calculate the root mean square deviation, radius of gyration, The adsorption behavior of the protein is described by the secondary structure content and the change of the adsorption energy with time; (4) Change the pore size of the surface to realize the regulation of the adsorption behavior of the protein on the surface and guide the preparation of medical titanium dioxide implant materials. The invention establishes a computer-based, time-saving and labor-saving method to simulate and visualize the adsorption behavior of proteins on the surface of biological materials, and provides a simulation regulation method for protein adsorption conformation and adsorption strength. The method of the invention has high calculation efficiency and low cost, and provides a powerful tool for developing other biological implant materials.

Description

technical field [0001] The invention belongs to the technical field of biological material simulation, and in particular relates to a simulation regulation method for the adsorption behavior of protein on the surface of titanium dioxide. Background technique [0002] Protein molecules are often used to modify the surface of biomaterials to improve the implantation effect of medical metal materials. Proteins adsorbed on the surface will directly affect the implantation effect of the implant. When a biomaterial comes into contact with a cell-containing biological environment, soluble proteins rapidly adsorb to the surface of the biomaterial, saturating it within seconds to minutes. Thus, living cells may never be able to interact with native biomaterials, and cell surface interactions are ultimately between cells and surface-bound protein layers. That is, cellular responses to biomaterials largely depend on the morphology, conformation, and orientation of the binding protein ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00G16C20/10
CPCG16C10/00G16C20/10
Inventor 文秀芳何湛聪罗贯洲皮丕辉徐守萍程江
Owner SOUTH CHINA UNIV OF TECH
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