Ab initio simulation of dynamic and quantum properties of biomolecular structures

Interaction of carbon nanotube arrays with DNA molecules leads to strong chemomechanical effect followed by array deformation. Such hybrid systems can be used as sensing element of nanobiosensors with acoustic pickup. Simulation approaches to such system development is discussed. Results of quantum effects simulation in membrane protein rhodopsin are presented. Important role of the retinal environment and retinal-rhodopsin interactions is revealed. The possibility of rhodopsin use in quantum computation is concluded and dynamics of critical processes is discussed.