New book on molecular dynamics explores uncertainty and innovation

This work presents a novel exploration of molecular dynamics (MD) simulations through the lens of advanced probabilistic methodologies, offering a fresh perspective on the inherent uncertainties that shape the field.

The book begins with a comprehensive introduction to classical mechanics before transitioning to the probabilistic formulation of MD. It explores key concepts such as ergodic theory, kinetic theory, and unstable periodic orbits —topics largely unexplored by current practitioners. The authors offer detailed insights into ensemble-based simulations, free energy calculations, and multi-scale modelling, highlighting their application in the study of polymer nanocomposites.

A significant portion of the book is dedicated to a detailed approach to verification, validation and uncertainty quantification, empowering researchers to perform reliable and reproducible MD computations. The book also explores the integration of artificial intelligence with molecular dynamics, discussing both the potential advantages and drawbacks of machine learning in this context.

In the final chapter, "The End of Certainty," the authors embrace uncertainty as a vital component of innovation, emphasising its role in the future of computational research. The book challenges conventional methodologies while offering fresh perspectives that may guide future breakthroughs in drug discovery, advanced materials design, and more.

Professor Peter Coveney, a leading figure in computational science, serves as Professor of Physical Chemistry and Director of the Centre for Computational Science at UCL. Dr Shunzhou Wan is a Senior Research Fellow at the centre. Together, they bring deep expertise to this essential guide, which is poised to become a key resource for researchers, practitioners, and students alike.

Molecular Dynamics: Probability and Uncertainty is now available online (ISBN:  9780191997099) and in print (ISBN: 9780198893417).

Links

• Explore/purchase the book 
• Professor Peter Coveney's academic profile
• Dr Shunzhou Wan's ResearchGate profile
• UCL Chemistry
• UCL Centre for Computational Science

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• Book cover illustration