Del i serien Methods in Molecular and Materials Modelling

Methods in Biomolecular Modelling

Häftad, Engelska, 2027

2 559 kr

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Methods in Biomolecular Modelling 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.

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
Includes an overview of what can be done using existing methods on current computer architectures
Covers practical considerations in research in these areas, including sourcing of structural data, scalability of methods on HPC systems, and linking of computation to experiment
Provides balanced explanations of the limitations of certain approaches to help beginners become confident in deciding what method to use to investigate a certain problem

Produktinformation

Utgivningsdatum2027-11-01
Mått152 x 229 x undefined mm
Vikt450 g
FormatHäftad
SpråkEngelska
SerieMethods in Molecular and Materials Modelling
Antal sidor352
FörlagElsevier Science
ISBN9780443220418

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Biologi inom Naturvetenskap och teknik

Thomas Keal is a Principal Scientist in the Computational Chemistry Group at STFC Daresbury Laboratory and Honorary Professor at the UCL Department of Chemistry, UK. His research interests are in multiscale QM/MM methods and their application to problems in biomolecular and materials modelling. He completed his PhD in 2005 in the group of David Tozer at Durham University, focussing on the development of new exchange-correlation functionals for density functional theory. He then moved to a postdoctoral position in the group of Walter Thiel in Mülheim an der Ruhr, Germany, working on methods for excited state optimisation and dynamics of biomolecules. He joined Paul Sherwood’s group at Daresbury in 2008 to continue work on methods development in the ChemShell QM/MM software package, and now leads the team developing ChemShell, which is widely used in the investigation of biomolecular reaction mechanisms.

Part 1: Introduction to Biomolecular Simulation Methods1. Molecular Dynamics with Biomolecular Force Fields2. Free Energy Calculations3. Enhanced Sampling Methods4. Density Functional Theory and Ab Initio Molecular Dynamics5. QM/MM Methods6. Coarse Graining methods7. Machine learning methods for biomolecules8. The use of experimental data in biomolecular simulationsPart 2: Applications of Biomolecular Modelling9. Protein-Ligand Interactions10. Membrane proteins11. Glycans and Glycoproteins12. Intrinsically disordered proteins13. Enzymatic reactivity14. Nucleic acids15. Macromolecular complexes16. Photochemistry of biomolecules17. Biological membranes18. Biomaterials19. Drug Design and Development20. Computational Virology