Several biological templates are widely used in remediation, electrochemical photovoltaic, catalytic, sensing and electronic memory devices, and serves as an important model system to understand biotemplating. Here we utilize large-scale molecular dynamics (MD) simulations to gain insights into the M13 biotemplating in atomic resolution. The model unveils the templating kinetics including the assembly of gold nanoparticles on two experimentally-based M13 phage types using full M13 capsid structural models and with polarizable gold nanoparticles in explicit solvent. Further, the model provides mechanistic and structural insights into the selective binding affinity of the M13 phage to gold nanoparticles based on previously unconsidered clamped-based binding-pocket favored N-terminal domain assembly and also on surface-peptide flexibility. These processes add to the diversity of known biotemplating strategies and open the route for the prospects of utilizing computational tools for genetically engineering 3D electrodes for high density low-cost devices.

Atomistic simulations reveal the selective binding of a M13 biological template to a nanoscale architecture

ACS Spring Meeting 2021

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