High-throughput virtual screening to rationally design protein - Carbon nanotube interactions. Identification and preparation of stable water dispersions of protein - Carbon nanotube hybrids and efficient design of new functional materials

Carbon nanotubes, CNTs, and proteins could not be more chemically and physically distant. CNTs are hardly soluble and strongly hydrophobic. They are smooth wires, mechanically strong, with electronic properties that make them unique. Many proteins are water soluble and hydrophilic. They are highly corrugated and elastic. They can recognize a target molecule with high selectivity and sensitivity and can have catalytic activity. Integration of the remarkably different features of CNTs and proteins would create a new class of multifunctional materials. The conundrum to solve lies in how to best match proteins and CNTs. High-throughput virtual screening is used to predict the ability of 1207 proteins to recognize carbon tubes with a well-defined 1.3 nm diameter. The propensity for formation of protein-CNT hybrids is ranked. Experiments carried out in this work validated the computational results and show that the identified proteins are able to bind and disperse in water the selected CNTs. The highest scoring proteins are further examined in detail to identify general rules for binding and discussed for a variety of practical applications.