Molecular Dynamics: Probability and Uncertainty
Series: Oxford Graduate Texts;
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Product details:
- Publisher OUP Oxford
- Date of Publication 15 May 2025
- ISBN 9780198893417
- Binding Hardback
- No. of pages256 pages
- Size 246x171 mm
- Language English
- Illustrations 47 colour images 700
Categories
Short description:
Dive into the captivating realm of molecular dynamics with this comprehensive guide, offering a unique blend of classic techniques and cutting-edge probabilistic formulations. In this insightful journey, we explore the fundamental principles, advanced applications, and emerging frontiers shaping the field today.
MoreLong description:
Embark on a fascinating exploration of molecular dynamics, which combines the authors' new probabilistic interpretation with cutting-edge simulations, some of which are performed on the largest supercomputers on our planet. From fundamental principles to innovative applications, this book covers the rich tapestry of molecular dynamics and its intersections with biological and medical sciences, materials science and engineering, and artificial intelligence, alongside uncertainty quantification. This enables the authors to highlight the critical role of molecular dynamics in delivering actionable outcomes for drug discovery, materials design and beyond.
Beginning with a solid introduction to the intricate world of molecular dynamics, the book goes on to describe its modern probabilistic formulation. It investigates ensemble-based molecular dynamics simulations and free energies, uncovering both the way that ensemble techniques revolutionize simulation methodologies and how they empower researchers to generate new insights. Further, the book explores the exciting realm of simulations for advanced materials and discusses verification, validation and uncertainty quantification, illuminating the synergies between molecular dynamics and artificial intelligence and their potential for transformative breakthroughs.
Whether you are a seasoned researcher seeking to expand your knowledge or a curious student eager to investigate the complexities of molecular dynamics, this book serves as an indispensable resource, challenging conventional approaches, offering fresh perspectives and unlocking new insights into real-world problems in this captivating field.
Table of Contents:
Introduction to Classical Mechanics
The Probabilistic Formulation of Molecular Dynamics
Ensemble-based Molecular Dynamics Simulations and Free Energies
Advanced Materials
Verification, Validation and Uncertainty Quantification
Molecular Dynamics and Artificial Intelligence
The End of Certainty
Appendix 1: Molecular dynamics codes and packages
Appendix 2: MD engines, job execution, resource management and VVUQ
Appendix 3: Modern supercomputers and molecular dynamics simulation
Appendix 4: Simulation and Force Field Parameters in Uncertainty Quantification Studies
Glossary
Bibliography
References and Notes
Sources of figures
