Molecular Dynamics Simulations of a Catalytic Multivalent Peptide–Nanoparticle Complex

Dutta, Sutapa; Corni, Stefano; Brancolini, Giorgia

doi:10.3390/ijms22073624

Molecular Dynamics Simulations of a Catalytic Multivalent Peptide–Nanoparticle Complex

Journal Article · Wed Mar 31 00:00:00 EDT 2021 · International Journal of Molecular Sciences (Online)

DOI:https://doi.org/10.3390/ijms22073624· OSTI ID:1817000

Dutta, Sutapa ^[1]; Corni, Stefano ^[2]; ^[3]

Università di Padova (Italy). Dipartimento di Scienze Chimiche; Istituto Nanoscienze, Modena (Italy). CNR-NANO; OSTI
Università di Padova (Italy). Dipartimento di Scienze Chimiche; Istituto Nanoscienze, Modena (Italy). CNR-NANO
Istituto Nanoscienze, Modena (Italy). CNR-NANO

Molecular modeling of a supramolecular catalytic system is conducted resulting from the assembling between a small peptide and the surface of cationic self-assembled monolayers on gold nanoparticles, through a multiscale iterative approach including atomistic force field development, flexible docking with Brownian Dynamics and µs-long Molecular Dynamics simulations. Self-assembly is a prerequisite for the catalysis, since the catalytic peptides do not display any activity in the absence of the gold nanocluster. Atomistic simulations reveal details of the association dynamics as regulated by defined conformational changes of the peptide due to peptide length and sequence. Our results show the importance of a rational design of the peptide to enhance the catalytic activity of peptide–nanoparticle conjugates and present a viable computational approach toward the design of enzyme mimics having a complex structure–function relationship, for technological and nanomedical applications.

View Accepted Manuscript (DOE)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER). Biological Systems Science Division; European Research Council (ERC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1817000

Journal Information:: International Journal of Molecular Sciences (Online), Journal Name: International Journal of Molecular Sciences (Online) Journal Issue: 7 Vol. 22; ISSN 1422-0067

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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