分子动力学中的亚稳态和Markov状态模型：建模、分析和算法（影印版）
定价：￥67.00
作者： Christof Schütte，Marco Sarich
出版社：高等教育出版社
- 高等教育出版社
- 9787040632514
- 1版
- 47265948-1
- 16开
- 230
- 理学
- 数学类
- 数学类
- 本科 研究生及以上
目录
目录
前辅文
Introduction
Chapter 1. Transfer Operator Approach to Conformation Dynamics
Chapter 2. Dynamics
2.1. Markov Processes and Transition Functions
2.2. Markov Processes in Molecular Dynamics
Chapter 3. Metastability
3.1. Hitting Times and Committors
3.2. Exit Times and Exit Rates
3.3. Metastable Full Partitions and Almost Invariance
3.4. Definitions of Metastability
Chapter 4. Transfer Operators and Generators
4.1. Transfer Operators in Molecular Dynamics
4.2. Mean Hitting Times and Committors
4.3. Dominant Eigenvalues
4.4. Spectral Approach to Metastability
4.5. Numerical Experiments
Chapter 5. Projected Transfer Operators
5.1. Galerkin Projection
5.2. Density Propagation Error
5.3. Eigenvalue Error
5.4. Committor Projection and Core Sets
5.5. Numerical Experiments
Chapter 6. Transition Path Theory
6.1. Reactive Trajectories
6.2. Illustrative Examples
Chapter 7. Concluding Remarks
Appendix A. Some Mathematical Aspects of Transfer Operators
Appendix B. Definition of Exit Rates
Bibliography
前辅文
Introduction
Chapter 1. Transfer Operator Approach to Conformation Dynamics
Chapter 2. Dynamics
2.1. Markov Processes and Transition Functions
2.2. Markov Processes in Molecular Dynamics
Chapter 3. Metastability
3.1. Hitting Times and Committors
3.2. Exit Times and Exit Rates
3.3. Metastable Full Partitions and Almost Invariance
3.4. Definitions of Metastability
Chapter 4. Transfer Operators and Generators
4.1. Transfer Operators in Molecular Dynamics
4.2. Mean Hitting Times and Committors
4.3. Dominant Eigenvalues
4.4. Spectral Approach to Metastability
4.5. Numerical Experiments
Chapter 5. Projected Transfer Operators
5.1. Galerkin Projection
5.2. Density Propagation Error
5.3. Eigenvalue Error
5.4. Committor Projection and Core Sets
5.5. Numerical Experiments
Chapter 6. Transition Path Theory
6.1. Reactive Trajectories
6.2. Illustrative Examples
Chapter 7. Concluding Remarks
Appendix A. Some Mathematical Aspects of Transfer Operators
Appendix B. Definition of Exit Rates
Bibliography
前辅文
Introduction
Chapter 1. Transfer Operator Approach to Conformation Dynamics
Chapter 2. Dynamics
2.1. Markov Processes and Transition Functions
2.2. Markov Processes in Molecular Dynamics
Chapter 3. Metastability
3.1. Hitting Times and Committors
3.2. Exit Times and Exit Rates
3.3. Metastable Full Partitions and Almost Invariance
3.4. Definitions of Metastability
Chapter 4. Transfer Operators and Generators
4.1. Transfer Operators in Molecular Dynamics
4.2. Mean Hitting Times and Committors
4.3. Dominant Eigenvalues
4.4. Spectral Approach to Metastability
4.5. Numerical Experiments
Chapter 5. Projected Transfer Operators
5.1. Galerkin Projection
5.2. Density Propagation Error
5.3. Eigenvalue Error
5.4. Committor Projection and Core Sets
5.5. Numerical Experiments
Chapter 6. Transition Path Theory
6.1. Reactive Trajectories
6.2. Illustrative Examples
Chapter 7. Concluding Remarks
Appendix A. Some Mathematical Aspects of Transfer Operators
Appendix B. Definition of Exit Rates
Bibliography
前辅文
Introduction
Chapter 1. Transfer Operator Approach to Conformation Dynamics
Chapter 2. Dynamics
2.1. Markov Processes and Transition Functions
2.2. Markov Processes in Molecular Dynamics
Chapter 3. Metastability
3.1. Hitting Times and Committors
3.2. Exit Times and Exit Rates
3.3. Metastable Full Partitions and Almost Invariance
3.4. Definitions of Metastability
Chapter 4. Transfer Operators and Generators
4.1. Transfer Operators in Molecular Dynamics
4.2. Mean Hitting Times and Committors
4.3. Dominant Eigenvalues
4.4. Spectral Approach to Metastability
4.5. Numerical Experiments
Chapter 5. Projected Transfer Operators
5.1. Galerkin Projection
5.2. Density Propagation Error
5.3. Eigenvalue Error
5.4. Committor Projection and Core Sets
5.5. Numerical Experiments
Chapter 6. Transition Path Theory
6.1. Reactive Trajectories
6.2. Illustrative Examples
Chapter 7. Concluding Remarks
Appendix A. Some Mathematical Aspects of Transfer Operators
Appendix B. Definition of Exit Rates
Bibliography
