CAJ | 학술논문

生物分子在材料表面的吸附行为对于许多领域的研究具有重要意义，分子模拟能提供实验上无法获得的重要分子层次的信息.该文采用Materials Studio 4.4软件包， Adsorption模块， Universal力场，分别在真空与水环境下模拟研究了TiO2锐钛矿和金红石两种晶体材料表面吸附人血纤肽片段( HFG)的行为，并研究了不同电荷HFG的影响.结果表明：真空中带负电的HFG与金红石结合较稳定；水的介入，明显的影响了HFG在TiO2表面的吸附行为，尤其对锐钛矿影响更大；如果材料上带有负电荷，那将会大大提高它的抗凝血性能.
생물분자재재료표면적흡부행위대우허다영역적연구구유중요의의，분자모의능제공실험상무법획득적중요분자층차적신식.해문채용Materials Studio 4.4연건포， Adsorption모괴， Universal력장，분별재진공여수배경하모의연구료TiO2예태광화금홍석량충정체재료표면흡부인혈섬태편단( HFG)적행위，병연구료불동전하HFG적영향.결과표명：진공중대부전적HFG여금홍석결합교은정；수적개입，명현적영향료HFG재TiO2표면적흡부행위，우기대예태광영향경대；여과재료상대유부전하，나장회대대제고타적항응혈성능.
Since the adsorption behaviors of the peptides at material surfaces play an important role in many research fields, simulation studies can provide deep insights into more interaction details of the adsorption behav-iors. In this paper, a molecular simulation is performed using Materials Studio 4. 4 (MS 4. 4) software package, adsorption module, and Universal force field to investigate the physical adsorption behavior of the fibrinopeptide segment ( HFG) separated from fibrinopeptide on the surface of TiO2 anatase and rutile in vacuum and the water environment, respectively. The results showed that the negatively charged HFG favored the rutile surface while the water affected the adsorption behavior on the anatase surface. The negatively charged TiO2 surface will improve the anticoagulation property.