Quantum-Classical Molecular Dynamics. Models and Applications

摘要: Time-dependent, quantum mechanical models and theories play an important role in studies of enzyme catalysis, interactions enzymes with chemotherapeutic agents, electron proton tunneling condensed media liquids, transfer biomolecular systems, photosynthesis, photodissociation processes, unimolecular decay reactions, tautomerism nucleic acid bases, phosphorylation processes other molecular processes. Analytical time—dependent systems are limited to relatively simple objects. Several examples discussed the next chapter. Systems a slightly more complicated structure can be studied using purely quantum-mechanical simulations, i.e. by numerically solving Schroedinger equation. In case larger like enzymes, quantum-classical description their dynamics is useful strategy. A large part such described classical theories, whereas small portion, typically active sites, should quantum—dynamical way.