Interaction of biomolecular systems with titanium-based materials: computational investigations

被引：13

作者：

Carravetta, Vincenzo ^{[1
]}

Monti, Susanna ^{[1
]}

Zhang, Wenhua ^{[1
,2
,3
]}

机构：

[1] CNR, Inst Phys Chem Proc, I-56124 Pisa, Italy

[2] Royal Inst Technol, Dept Theoret Chem, Sch Biotechnol, S-10691 Stockholm, Sweden

[3] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2009年 / 123卷 / 3-4期

关键词：

Peptides; Titanium dioxide; Adsorption; SELF-ASSEMBLING PEPTIDE; MOLECULAR-DYNAMICS SIMULATION; DENSITY-FUNCTIONAL THEORY; SURFACE INTERACTION; WATER-ADSORPTION; FORCE-FIELD; AB-INITIO; ALA-GLU; TIO2(110); PROTEINS;

D O I：

10.1007/s00214-009-0513-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations and molecular dynamics simulations were performed to investigate the adsorption mode of various oligopeptides on titanium dioxide surfaces and to characterize their conformational behavior upon adsorption. The models were progressively improved obtaining a description compatible with the experimental observations.

引用

页码：299 / 309

页数：11

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