Assessment of the Antifouling Properties of Polyzwitterions from Free Energy Calculations by Molecular Dynamics Simulations

被引:27
作者
Nagumo, Ryo [1 ]
Akamatsu, Kazuki [2 ]
Miura, Ryuji [3 ]
Suzuki, Ai [1 ]
Tsuboi, Hideyuki [1 ]
Hatakeyama, Nozomu [3 ]
Takaba, Hiromitsu [3 ]
Miyamoto, Akira [1 ,3 ]
机构
[1] Tohoku Univ, New Ind Creat Hatchery Ctr, Aoba Ku, Sendai, Miyagi 9808579, Japan
[2] Kogakuin Univ, Dept Environm & Energy Chem, Fac Engn, Hachioji, Tokyo 1920015, Japan
[3] Tohoku Univ, Dept Chem Engn, Grad Sch Engn, Aoba Ku, Sendai, Miyagi 9808579, Japan
基金
日本科学技术振兴机构;
关键词
SELF-ASSEMBLED MONOLAYERS; PROTEIN ADSORPTION; ZWITTERIONIC POLYMERS; SURFACE; LYSOZYME; FORCE; MODEL; WATER;
D O I
10.1021/ie2029305
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
Polyzwitterions (PZs), such as carboxybetaine and phosphobetaine polymers, show remarkable suppression of protein adsorption and have potentially widespread application as bioengineering materials. We show that free energy profiles, from molecular dynamics simulations in explicit water, for hydrophilic and hydrophobic amino acids approaching a PZ monomer, provide thermodynamic insights into protein adsorption. The predicted profiles for PZ have almost no energetically stable points, regardless of the type of residue. In contrast, the profiles for conventional polyester show some energetically remarkable minima, particularly for the hydrophobic residue. These results agree with recent experimental reports of differences in the amounts of protein adsorbed on these polymers, suggesting that free energy calculations for hydrophobic residue can play a significant role in assessing antifouling properties. Our simple strategy, which investigates the affinities between residues and monomers, can become a convenient approach to predicting protein antifouling properties of polymeric materials.
引用
收藏
页码:4458 / 4462
页数:5
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