朱小蕾
 

课题组成员

 

 

                                                                                 朱小蕾,女,理学博士,教授,博士生导师。2000年毕业于南京大学化学化工学院获博士学位。曾赴美国密西根大学、加州大学、内布拉斯加大学任访问学者和博士后研究员。主持国家自然科学基金项目和省科技厅项目的研究工作。发表论文75篇,SCI论文45篇。近期的主要研究方向:(1)功能材料的分子设计;(2)纳米材料的相变和生长动力学研究;(3)药物分子与生物大体系相互作用机理的研究及新型药物分子设计;(4)混合团簇的基态和激发态的几何结构、电子结构和光谱性质的研究。

 

近期代表作:

 On the Melting and Freezing of Au-Pt Nanoparticles Confined in Single-Walled Carbon Nanotubes, J. Phys. Chem. C, 115(7), 2011, 2961-2968.

 
Exploration of the binding of benzimidazole-biphenyl derivatives to hemoglobin using docking and molecular dynamics simulation, Int. J. Biol. Macromol., 2011,48(1), 20-26.
 
Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation, J. Mol. Model., 2011,17(8), 1941-1951.
 
The melting and freezing of KI nanoparticles confined within zigzag single-walled carbon nanotubes based on molecular dynamics simulations, Comput. Theor. Chem., 2012,983,38-44.
 
Search for structures, potential energy surfaces, and stabilities of planar B(n)P(n=1 similar to 7), J. Mol. Model., 2011,17(5), 1007-1016.
 
Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids, J. Mol. Model., 2011,17(5), 1041-1049.
 
Melting and Freezing of Au Nanoparticles Confined in Armchair Single-Walled Carbon Nanotubes, J. Phys. Chem. C, 2010,114(7), 2896-2902.