A graph theory model for long-range electron transport in proteins

PETER DAHL; URIEL MORZAN, LUCIANA CAPECE, MARCELO MARTÍ, DARIO ESTRIN; ATANU ACHARYA; NIKHIL MALVANKAR; VICTOR BATISTA

Rhode Island

Conferencia; Gordon Research Conference en Interacciones Donor-Aceptor en problemas de transferencia electrónica; 2018

In the present study, we introduce a graph theory based approach to provide an interpretation of the long-range electron transport mechanism in proteins such as bacterial pili. Our eigenvector and betweenness centrality measures, obtained from a tunneling matrix allows us to pinpoint the most influential amino acids in the overall electron transport process, hence opening the doors to mutagenesis experiments oriented to refine the conductivity and interpret evolutionary trends.