Combined Quantum Mechanical and Molecular Mechanical Methods Book

	Preface
1	Quantum Mechanical-Molecular Mechanical Coupled Potentials	2
2	Quantum Mechanical-Molecular Mechanical Approaches for Studying Chemical Reactions in Proteins and Solution	16
3	The Geometry of Water in Liquid Water from Hybrid Ab Initio-Monte Carlo and Density Functional-Molecular Dynamics Simulations	35
4	On the Treatment of Link Atoms in Hybrid Methods	50
5	A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems: Applications to Iron Picket-Fence Porphyrin and Vitamin B[subscript 12]	66
6	A Methodology for Quantum Molecular Modeling of Structure and Reactivity at Solid-Liquid Interfaces	92
7	Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Level	106
8	A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systems	128
9	The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry	148
10	Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulations	159
11	Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents: An Overview	172
12	RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKw	188
13	Universal Solvation Models	201
14	Quantum Mechanical-Molecular Mechanical Calculations of (Hyper-)Polarizabilities with the Direct Reaction Field Approach	220
15	The Local Self-Consistent Field Principles and Applications to Combined Quantum Mechanical-Molecular Mechanical Computations on Biomacromolecular Systems	234
16	Investigating Enzyme Reaction Mechanisms with Quantum Mechanical-Molecular Mechanical Plus Molecular Dynamics Calculations	250
17	Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Study	264
18	Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solution	275
19	Exciting Green Flourescent Protein	288
	Author Index	297
	Subject Index	298