Atomic scale insight into the adsorption mechanism of aspartic acid on Ti-6Al-4V dental implants: a combination of DFT and AIMD.

ABSTRACT: Aspartic acid (Asp) serves as a critical component in surface modification strategies for Ti-6Al-4V dental implants, although the adsorption mechanisms of Asp on Ti-6Al-4V oxide layers remain unclear. Herein, the adsorption mechanisms of Asp on pristine and V or Al doped rutile TiO2 (110) surfaces are systematically investigated using density functional theory (DFT) and ab initio molecular dynamics (AIMD). Pristine TiO2 exhibits fifteen distinct Asp adsorption configurations, with the more stable configurations primarily governed by synergistic dual-functional group coordination and proton transfer mechanisms, which collectively enhance binding strength. AIMD simulations reveal the dynamic adsorption evolution of the Asp functional group at room temperature, involving molecular reorientati

SUBMITTER: Yang Y 

PROVIDER: S-EPMC12224864 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature