Combining Quantum Mechanics and Molecular Mechanics Some Recent Progresses in QM MM Methods 1st Edition by John R Sabin, Erkki Brandas ISBN 0123808987 9780123808981

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Product details:

ISBN 10: 0123808987 
ISBN 13: 9780123808981
Author: John R Sabin, Erkki Brandas

Combining Quantum Mechanics and Molecular Mechanics Some Recent Progresses in QM MM Methods 1st Table of contents:

CHAPTER 1
Implementing Quantum Mechanics into Molecular Mechanics-Combined QM/MM Modeling Methods

• Introduction

• Partition of a System into QM and MM Parts

• Treatment of the QM/MM Boundary

• Interactions in the QM/MM Coupling

• Computational Aspects

• Future Prospects

• References

CHAPTER 2
Extending the Range of Computational Spectroscopy by QM/MM Approaches: Time-Dependent and Time-Independent Methods

• Introduction

• The QM/MM Framework for Spectroscopic Studies

• Applications

• Final Remarks and Conclusions

• Acknowledgments

• References

CHAPTER 3
Use of the Average Solvent Potential Approach in the Study of Solvent Effects

• Introduction

• The Mean Field Approximation

• The ASEP/MD Method

• Validity of the Mean Field Approximation

• Examples of Applications

• Summary

• References

CHAPTER 4
QM/MM Approaches to the Electronic Spectra of Hydrogen-Bonding Systems with Connection to Many-Body Effects

• Introduction

• Theoretical Methods

• Applications

• Final Remarks and Conclusions

• References

CHAPTER 5
Molecular Dynamics of Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution

• Introduction

• Theoretical Approach

• Polypeptides and Their Inclusion Compounds with β-Cyclodextrin in Aqueous Solution

• Final Remarks

• Acknowledgments

• References

CHAPTER 6
Computer Simulations of Photobiological Processes: The Effect of the Protein Environment

• Introduction

• Theory

• Applications

• Final Remarks and Conclusions

• References

CHAPTER 7
Ab Initio Quantum Mechanical Charge Field Molecular Dynamics — A Nonparametrized First-Principle Approach

• Introduction

• Methodology

• Application of the QMCF MD Methodology

• Outlook

• References

CHAPTER 8
Applications of Mixed-Quantum/Classical Trajectories to the Study of Nuclear Quantum Effects in Chemistry

• Introduction

• Mixed-Q/C Propagation Schemes

• Hydrogen Transfer in Gas Phase

• Proton and Hydride Transfer in Condensed Phase

• Vibrational Energy Relaxation

• Concluding Remarks

• Acknowledgments

• References

CHAPTER 9
Development of a Quantum Chemical Method Combined with a Theory of Solutions — Free-Energy Calculation

• Introduction

• Quantum Chemical Approach

• Theory of Solutions

• Combination of Quantum Chemical Method with Theory of Solutions

• Conclusions and Perspectives

• References

CHAPTER 10
A Guide to QM/MM Methodology and Applications

• Introduction

• Basic Concepts of QM/MM Methodology

• QM/MM Optimization Techniques for Potential Energy Surfaces

• QM/MM Approaches to the Simulation of Kinetics and Thermodynamics in the Condensed Phase

• Beyond Conventional QM/MM Dynamics: Explicit Account of Nuclear Quantum Effects

• Summary of Alternatives to QM/MM Methodology

• Applications to Biochemical Simulation

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Tags: John R Sabin, Erkki Brandas, Quantum Mechanics, Molecular Mechanics