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Combined Quantum Mechanical and Molecular Mechanical Methods : ACS Symposium Series - Jiali Gao

Combined Quantum Mechanical and Molecular Mechanical Methods

ACS Symposium Series

By: Jiali Gao (Editor), Mark A. Thompson (Editor)

Hardcover

Published: 1st January 1999
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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.

"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."--SciTech Book News "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."--SciTech Book News "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."--SciTech Book News "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."--SciTech Book News "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 theremainder 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 quantumelectronic 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."--SciTech BookNews

Prefacep. ix
Model Development
Quantum Mechanical-Molecular Mechanical Coupled Potentialsp. 2
Quantum Mechanical-Molecular Mechanical Approaches for Studying Chemical Reactions in Proteins and Solutionp. 16
The Geometry of Water in Liquid Water from Hybrid Ab Initio-Monte Carlo and Density Functional-Molecular Dynamics Simulationsp. 35
On the Treatment of Link Atoms in Hybrid Methodsp. 50
A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems: Applications to Iron Picket-Fence Porphyrin and Vitamin B[subscript 12]p. 66
A Methodology for Quantum Molecular Modeling of Structure and Reactivity at Solid-Liquid Interfacesp. 92
Ab Initio Dynamics
Dual-Level Methods for Electronic Structure Calculations of Potential Energy Functions That Use Quantum Mechanics as the Lower Levelp. 106
A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systemsp. 128
The Molecular Mechanics Valence Bond Method: Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistryp. 148
Density Functional Theory Ab Initio Molecular Dynamics and Combined Density Functional Theory and Molecular Dynamics Simulationsp. 159
Solvation
Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents: An Overviewp. 172
RISM-SCF Study of Solvent Effect on Electronic Structure and Chemical Reaction in Solution: Temperature Dependence of pKwp. 188
Universal Solvation Modelsp. 201
Quantum Mechanical-Molecular Mechanical Calculations of (Hyper-) Polarizabilities with the Direct Reaction Field Approachp. 220
Biochemical Applications
The Local Self-Consistent Field Principles and Applications to Combined Quantum Mechanical-Molecular Mechanical Computations on Biomacromolecular Systemsp. 234
Investigating Enzyme Reaction Mechanisms with Quantum Mechanical-Molecular Mechanical Plus Molecular Dynamics Calculationsp. 250
Ab Initio and Hybrid Molecular Dynamics Simulations of the Active Site of Human Carbonic Anhydrase II: A Test Case Studyp. 264
Application of Linear-Scaling Electronic Structure Methods to the Study of Polarization of Proteins and DNA in Solutionp. 275
Exciting Green Flourescent Proteinp. 288
Indexes
Author Indexp. 297
Subject Indexp. 298
Table of Contents provided by Syndetics. All Rights Reserved.

ISBN: 9780841235908
ISBN-10: 0841235902
Series: ACS Symposium Series
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 320
Published: 1st January 1999
Publisher: American Chemical Society
Country of Publication: US
Dimensions (cm): 23.6 x 15.7  x 2.0
Weight (kg): 0.6