Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model.

摘要: To fully harness the enormous potential offered by interfaces between graphitic nanostructures and biomolecules, detailed connections adsorbed conformations adsorption behaviour are needed. elucidate these links, a key approach, in partnership with experimental techniques, is molecular simulation. For this, force-field (FF) that can appropriately capture relevant physics chemistry of complex bio-interfaces, while allowing extensive conformational sampling, also supporting inter-operability known biological FFs, pivotal requirement. Here, we present apply such force-field, GRAPPA, designed to work CHARMM FF. GRAPPA an efficiently implemented polarisable informed plane-wave DFT calculations using revPBE-vdW-DF functional. adequately recovers spatial orientational structuring aqueous interface graphene carbon nanotubes, compared more sophisticated approaches. We determine free energy for range amino acids, identifying Trp, Tyr Arg have strongest binding affinity Asp be weak binder. The FF readily incorporated into mainstream simulation packages, will enable large-scale biointerfacial simulations at interfaces, aid development biomolecule-mediated, solution-based processing self-assembly strategies.