The investigation of phenomena at hybrid biomaterials interfaces poses so far unresolved challenges to accurate, atomistic computational methods, since it involves dealing with mutually interacting phenomena spanning multiple time and length scales and requiring different levels of precision. In the biological community, deciphering the physics of complex units from motor proteins to ribosomes, from membrane channels to DNA packaging in the cell nucleus, has become possible by the advent of many new technologies to analyze and manipulate molecular systems at highest precision. Combining high-resolution structural analysis with high-performance computing enabled furthermore to simulate how the intrinsic structural movements of biological nanosystems combined with their optical, electrical or mechanical properties control or regulate their functions. Also aided by high-performance computing, new functional hybrid-materials were designed, some of which were inspired by biological systems. Understanding life from its molecular foundation, learning from it for technical applications and investigating how the interactions between living structures interact and the technical world may stimulate novel routes for materials design has become a very attractive field of research these days.
Presently, dynamical simulations of large chemical and/or biological molecules or of surface phenomena must rely on classical molecular dynamics to address the size and time scales relevant for such systems. However, there are some fundamental functions of proteins which require a quantum mechanical description. This includes catalytic reactions in enzymes, photo-induced processes in fluorescent proteins, light-energy conversion reactions in the photosynthesis. The same is true in materials science, where reactive adsorption processes on surfaces have to be described quantum mechanically in order to catch the basic features of the electron dynamics and related reactive chemistry. The level of complexity is increasing even more if the biosystems meet technical surfaces, interact chemically and form new functional units. The particular challenge in describing the dynamics of such hybrid systems involves:
(i) the quantum mechanical description of large molecules interacting with materials substrates,
(ii) combined quantum/classical/continuum descriptions to treat environmental conditions and
(iii) stochastic quantum mechanics combined with molecular dynamics to explore an extended configurational space.