Multi-scale Quantum Models for Biocatalysis Modern Techniques and Applications - York, Darrin M.; Lee, Tai-Sung.; SpringerLink (Online service) (Dordrecht : Springer Netherlands : Imprint: Springer, 2009)
Overview of Methodologies -- Mixed Quantum-Classical Calculations in Biological Systems -- The Oniom Method and its Applications to Enzymatic Reactions -- Comparison Of Reaction Barriers In Energy And Free Energy For Enzyme Catalysis -- Quantum Mechanical Methods for Biomolecular Simulations -- Fast Quantum Models with Empirical Treatments -- Towards an Accurate Semi-Empirical Molecular Orbital Treatment of Covalent and Non-Covalent Biological Interactions -- Design Of Next Generation Force Fields From AB Initio Computations: Beyond Point Charges Electrostatics -- "Multi-Scale" QM/MM Methods with Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) -- Coarse-Grained Intermolecular Potentials Derived From The Effective Fragment Potential: Application To Water, Benzene, And Carbon Tetrachloride -- Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies -- Biocatalysis Applications -- Modeling Protonation Equilibria In Biological Macromolecules -- Quantum Mechanical Studies of the Photophysics of DNA and RNA Bases -- Ab Initio Quantum Mechanical/Molecular Mechanical Studies of Histone Modifying Enzymes -- Interpreting The Observed Substrate Selectivity And The Product Regioselectivity In Orf2-Catalyzed Prenylation From X-Ray Structures -- Unraveling the Mechanisms of Ribozyme Catalysis with Multiscale Simulations.
Keywords: Chemistry, Physical and theoretical; Catalysis; Materials science; Nanotechnology; Theoretical and Computational Chemistry; Catalysis; Materials Science, general; Nanotechnology