TY - JOUR
T1 - Probing the affinity of noble metal nanoparticles to the segments of the SARS-CoV-2 spike protein
AU - Lu, Qiuyang
AU - Zhang, Baiyang
AU - Sun, Mingzi
AU - Lu, Lu
AU - Chen, Baian
AU - Wong, Hon Ho
AU - Chan, Cheuk Hei
AU - Wu, Tong
AU - Huang, Bolong
N1 - Funding Information:
The authors gratefully acknowledge the support from the National Key R&D Program of China ( 2021YFA1501101 ), the National Natural Science Foundation of China / Research Grant Council of Hong Kong Joint Research Scheme ( N_PolyU502/21 ), the funding for Projects of Strategic Importance of The Hong Kong Polytechnic University (Project Code: 1-ZE2V ), Departmental General Research Fund (Project Code: ZVUL), and Shenzhen Fundamental Research Scheme-General Program ( JCYJ20220531090807017 ). The authors also thank the support from Research Centre for Carbon-Strategic Catalysis (RC-CSC), Research Institute for Smart Energy (RISE), and Research Institute for Intelligent Wearable Systems (RI-IWEAR) of the Hong Kong Polytechnic University .
Publisher Copyright:
© 2023 The Authors
PY - 2023/3/17
Y1 - 2023/3/17
N2 - Currently, scientists have devoted great efforts to finding effective treatments to combat COVID-19 infections. Although noble metal nanoparticles are able to realize protein modifications, their interactions with the protein are still unclear from the atomic perspective. To supply a general understanding, in this work, we have carried out theoretical calculations to investigate the interaction between protein segments (RBD1, RBD2, RBD3) of SARS-Cov-2 spike protein and a series of noble metal (Au, Ag, Cu, Pd, Pt) surfaces regarding the binding strength, protein orientations, and electronic modulations. In particular, the Au surface has shown the strongest binding preferences for the protein segments, which induces electron transfer between the Au and receptor-binding domain (RBD) segments. This further leads to the polarization of segments for virus denaturation. This work has offered a direct visualization of protein interactions with noble metal surfaces from the atomic level, which will benefit anti-virus material developments in the future.
AB - Currently, scientists have devoted great efforts to finding effective treatments to combat COVID-19 infections. Although noble metal nanoparticles are able to realize protein modifications, their interactions with the protein are still unclear from the atomic perspective. To supply a general understanding, in this work, we have carried out theoretical calculations to investigate the interaction between protein segments (RBD1, RBD2, RBD3) of SARS-Cov-2 spike protein and a series of noble metal (Au, Ag, Cu, Pd, Pt) surfaces regarding the binding strength, protein orientations, and electronic modulations. In particular, the Au surface has shown the strongest binding preferences for the protein segments, which induces electron transfer between the Au and receptor-binding domain (RBD) segments. This further leads to the polarization of segments for virus denaturation. This work has offered a direct visualization of protein interactions with noble metal surfaces from the atomic level, which will benefit anti-virus material developments in the future.
KW - analytical method in materials science
KW - chemical property
KW - simulation in materials science
UR - http://www.scopus.com/inward/record.url?scp=85148071412&partnerID=8YFLogxK
U2 - 10.1016/j.isci.2023.106110
DO - 10.1016/j.isci.2023.106110
M3 - Journal article
AN - SCOPUS:85148071412
SN - 2589-0042
VL - 26
JO - iScience
JF - iScience
IS - 3
M1 - 106110
ER -