%0 Journal Article
%A Kowalska, Alicja M.
%A Trzaskowski, Bartosz
%A Osella, Silvio
%D 2018
%T Assessing the Charge Transfer at the Cytochrome c553/Graphene Interface: A Multiscale Investigation
%U https://acs.figshare.com/articles/journal_contribution/Assessing_the_Charge_Transfer_at_the_Cytochrome_i_c_i_sub_553_sub_Graphene_Interface_A_Multiscale_Investigation/7481000
%R 10.1021/acs.jpcc.8b10517.s001
%2 https://acs.figshare.com/ndownloader/files/13857548
%K heme group
%K orientation
%K graphene
%K protein
%K transfer
%K charge
%K role
%K interface
%K ab initio calculations
%X The
creation of bio-organic interfaces, in which proteins play an active
role in the transfer of charges, is becoming more and more important,
considering the almost endless combinations of protein–metal
interfaces and their potential use in biosensors and solar-to-fuel
devices. In this work, we present a new interface consisting of cytochrome
and graphene, in which the protein with its heme group plays a key
role in the transport of charges to the metal. By means of multiscale
computational simulations, we found four thermodynamically stable
conformations of the protein on the graphene surface, and with in-depth ab initio calculations, we observed that the effective transfer
of charge from graphene to the heme group strongly depends not only
on the position of the group but also on its relative orientation
with respect to graphene. A model porphyrin–graphene interface
confirmed the interplay between orientation and position in the strength
of the transfer of charges at the interface.
%I ACS Publications