Interaction between B-Doped C60 Fullerene and Glycine Amino Acid from First-Principles Simulation  

作　　者：M. D. Ganji H. Yazdani 

机构地区：[1]Department of Chemistry, Islamic Azad University, Ghaemshahr branch, Mazandaran, Iran

出　　处：《Chinese Physics Letters》2010年第4期83-86,共4页中国物理快报（英文版）

摘　　要：The possibility of formation of complexes between glycine and boron doped C60 （C59B） fullerene is investigated and compared with that of C60 fullerene by using the density functional theory calculations. It has been found that the binding of glycine to C59B generated the most stable complexes via its carbonyl oxygen active site, with a binding energy of-37.89 kcal/mol, while the glycine molecule prefers to bind to the pure C60 cage via its amino nitrogen active site, consistent with the recent experimental and theoretical studies. We have also tested the stability of the most stable Gly-C59B complex with ab initio molecular dynamics simulation, carried out at room temperature. These indicate that the B-doped C60 fullerenes seem to be more suitable materials for bindings to proteins than pure C60 fullerenes.The possibility of formation of complexes between glycine and boron doped C60 （C59B） fullerene is investigated and compared with that of C60 fullerene by using the density functional theory calculations. It has been found that the binding of glycine to C59B generated the most stable complexes via its carbonyl oxygen active site, with a binding energy of-37.89 kcal/mol, while the glycine molecule prefers to bind to the pure C60 cage via its amino nitrogen active site, consistent with the recent experimental and theoretical studies. We have also tested the stability of the most stable Gly-C59B complex with ab initio molecular dynamics simulation, carried out at room temperature. These indicate that the B-doped C60 fullerenes seem to be more suitable materials for bindings to proteins than pure C60 fullerenes.

关 键 词：Surfaces interfaces and thin films Biological physics Condensed matter: structural mechanical & thermal Chemical physics and physical chemistry 

分 类 号：O635.1[理学—高分子化学] TM912[理学—化学]