Methods in Molecular and Materials Modelling – serie

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