1 säljare
Molecular Modelling Upplaga 2
Preface.
Symbols and physical constants.
1. Useful Concepts in Molecular Modelling.
2. An Introduction to Computational Quantum Mechanics.
3. Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics.
4. Force Field Models: Molecular Mechanics.
5. Energy Minimisation and Related Methods for Exploring the Energy Surface.
6. Computer Simulation Methods.
7. Molecular Dynamics Simulation Methods.
8. Monte Carlo Simulation Methods.
9. Conformational Analysis.
10. Protein Structure Prediction, Sequence Analysis and Protein Folding.
11. Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-State Defects.
12. The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules.
Upplaga: 2a upplagan
Utgiven: 2001
ISBN: 9780582382107
Förlag: Pearson
Format: Häftad
Språk: Engelska
Sidor: 768 st
Preface.
Symbols and physical constants.
1. Useful Concepts in Molecular Modelling.
2. An Introduction to Computational Quantum Mechanics.
3. Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics.
4. Force Field Models: Molecular Mechanics.
5. Energy Minimisation and Related Methods for Exploring the Energy Surface.
6. Computer Simulation Methods.
7. Molecular Dynamics Simulation Methods.
8. Monte Carlo Simulation Methods.
9. Conformational Analysis.
10. Protein Structure Prediction, Sequence Analysis and Protein Folding.
11. Four Challenges in Molecular Modelling: Free Energies, Solvation, Reactions and Solid-State Defects.
12. The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules.
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