Combined Quantum Mechanical and Molecular Mechanical Methods

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Combined quantum mechanical and molecular mechanical methods (QM/MM) are one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. In such a method a relatively small part of the system (e.g., the solute) is analyzed through quantum mechanics and the remainder (e.g., the solvent) is represented through molecular mechanics, thus combining the accuracy of one method with the efficiency of the other. This book provides an in-depth survey of the methods and their applications in chemistry and biochemistry.
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Editorial Reviews

The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and the remainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantum electronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced. Distributed in the US by Oxford University Press. Annotation c. Book News, Inc., Portland, OR (
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Product Details

  • ISBN-13: 9780841235908
  • Publisher: American Chemical Society
  • Publication date: 1/28/1999
  • Series: ACS Symposium Series , #712
  • Pages: 320
  • Product dimensions: 6.20 (w) x 9.10 (h) x 0.80 (d)

Meet the Author

State University of New York, Buffalo
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Table of Contents

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
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