Computer Simulations in Molecular Biology 9783031348396, 9783031348389
This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational model
143 106 66MB
English Pages 306 Year 2023
Table of contents :
Cover
Front Matter
1. Quantum Mechanics Computer Simulations
2. Basis Set Functions
3. Semi-empirical Quantum Mechanics Computer Simulations
4. Machine Learning Quantum Mechanics Computer Simulations
5. Classical Molecular Dynamics Simulations of Biomolecules
6. Computational Molecular Modelling
7. Coarse-Grain Modelling Strategies
8. Implementation of Molecular Dynamics in Simulations
9. Python Interactive GUI for CHARMM Software Package
10. Equilibration of a Molecular Biological System Simulation
11. Normal Mode Analysis
12. Standard Molecular Dynamics Simulations of Biological Systems
13. Principal Components Analysis of Biological Systems
Back Matter
Cover
Front Matter
1. Quantum Mechanics Computer Simulations
2. Basis Set Functions
3. Semi-empirical Quantum Mechanics Computer Simulations
4. Machine Learning Quantum Mechanics Computer Simulations
5. Classical Molecular Dynamics Simulations of Biomolecules
6. Computational Molecular Modelling
7. Coarse-Grain Modelling Strategies
8. Implementation of Molecular Dynamics in Simulations
9. Python Interactive GUI for CHARMM Software Package
10. Equilibration of a Molecular Biological System Simulation
11. Normal Mode Analysis
12. Standard Molecular Dynamics Simulations of Biological Systems
13. Principal Components Analysis of Biological Systems
Back Matter
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