This book covers a range of topics in quantum mechanics and molecular dynamics simulation, including computational modeling and machine learning approaches. The book also provides a Python GUI and tutorials for simulating molecular biological systems and presents case studies of quantum mechanics simulations for predicting electronic properties. Its pedagogical formatting makes it easy for students to understand and follow and has been praised for providing clear and detailed explanations of complex topics. This book is ideal for graduate students and researchers in theoretical and computational biophysics, physics, chemistry, and materials science, as well as postgraduates in applied mathematics, computer science, and bioinformatics.
Author(s): Hiqmet Kamberaj
Series: SCIENTIFIC COMPUTATION
Publisher: Springer Nature Switzerland
Year: 2023
Language: English
Pages: 306
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
