Revealing the interaction mechanism of peptide with specific platinum facets by stochastic tunneling-basin hopping method

SP Ju and JW Su and CH Lin and HY Chen, APPLIED SURFACE SCIENCE, 471, 904-911 (2019).

DOI: 10.1016/j.apsusc.2018.12.058

This study uses the stochastic tunneling-basin hopping (STUN-BH) method to determine the most stable configurations for the peptides S7 (Ac-Ser- Ser-Phe-Pro-Gln-Pro-Asn-CONH2) and T7 (Ac-Thr-Leu-Thr-Thr-Leu-Thr-Asn- CONH2) on both Pt(1 1 1) and Pt(1 0 0) surfaces. The Amber99sb-ILDN force field was used for S7 and T7, and the TIP3P water model was used for the water environment. The CHARMM-METAL force field was adopted to model the S7 and T7 interactions with Pt(1 1 1) and Pt(1 0 0). The simulation results show that the lock-and-key (LAK) matches of both six- membered and five-membered rings of S7 on Pt(1 1 1) cause a more stable adsorption of S7 on Pt(1 1 1) than on Pt(1 0 0). For T7, the STUN-BH simulation results for multiple T7 molecules on Pt(1 1 1) and Pt(1 0 0) show the configurations of T7 molecules on Pt(1 0 0) are relatively more extended than those on Pt(1 1 1). Moreover, the order parameter of T7 molecules on Pt(1 0 0) is higher than that of T7 molecules on Pt(1 1 1), indicating that it is relatively easier for the T7 molecules to form a complete T7 layer on Pt(1 0 0) than on Pt(1 1 1).

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