Methods in Biomolecular Modelling

Edited by Thomas W. Keal

ISBN13: 9780443220418

Imprint: Elsevier - Health Sciences Division

Publisher: Elsevier - Health Sciences Division

Format: Paperback / softback

Published: 01/05/2026

Availability: Not yet available

Description
Methods in Biomolecular Modelling, Volume Two in the series, considers modeling methods with relevance to the study of biomolecular systems, including the workhorse of classical molecular dynamics and related techniques, areas where electronic structure methods find use, the higher length scales achievable through coarse grained and mesoscale methods, and combinations of scales. Applicability of methods is then illustrated with a wide range of biomolecular modeling research topics drawn from current research. Throughout the text, practical considerations of research are emphasized, including sourcing of structural data, scalability of methods on HPC systems, and linking of computation to experiment. Part I introduces a range of modeling techniques used for biomolecular simulation, explaining the fundamental principles of each and the research areas to which they are applicable. The strengths and weaknesses of each method are outlined, along with their real-world performance on current computing resources and future trends. Part II looks at a range of application areas, with case studies illustrating the methods that can be used to investigate biomolecular systems in these areas.
Part 1: Introduction to Biomolecular Simulation Methods 1. Molecular Dynamics with Biomolecular Force Fields 2. Free Energy Calculations 3. Enhanced Sampling Methods 4. Density Functional Theory and Ab Initio Molecular Dynamics 5. QM/MM Methods 6. Coarse Graining methods 7. Machine learning methods for biomolecules 8. The use of experimental data in biomolecular simulations Part 2: Applications of Biomolecular Modelling 9. Protein-Ligand Interactions 10. Membrane proteins 11. Glycans and Glycoproteins 12. Intrinsically disordered proteins 13. Enzymatic reactivity 14. Nucleic acids 15. Macromolecular complexes 16. Photochemistry of biomolecules 17. Biological membranes 18. Biomaterials 19. Drug Design and Development 20. Computational Virology
  • Molecular biology
  • Professional & Vocational
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List Price: £162.99