Embark on a fascinating exploration of molecular dynamics, seamlessly blending the new probabilistic interpretation with cutting-edge simulations, some of which are performed on the largest supercomputers on our planet. From fundamental principles to cutting-edge applications, this book offers a rich tapestry of molecular dynamics, and its intersection with biological science, materials science, artificial intelligence, and uncertainty quantification. Beginning with a solid introduction to the intricate world of molecular dynamics, the book goes on to describe the modern probabilistic formulation of molecular dynamics, and ventures into ensemble-based molecular dynamics simulations and free energies, discovering how ensemble techniques revolutionize simulation methodologies and empower researchers to unlock new insights into actionable predictions in real-world problems. Further, the book explores the exciting realm of simulations for advanced materials, and discusses verification, validation and uncertainty quantification, and uncovers the dynamic intersection of molecular dynamics and artificial intelligence illuminating the synergies between these fields and their potential for transformative breakthroughs. Whether you're a seasoned researcher seeking to expand your knowledge or a curious student eager to delve into 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.

About the Author
At University College London, Professor Peter V. Coveney holds a chair in Physical Chemistry, is Director of the Centre for Computational Science, is an Associate Director in the Centre of Advanced Research Computing, and is an Honorary Professor in Computer Science. He is a Professor in Applied High Performance Computing and Quantum Computing at the University of Amsterdam and Professor Adjunct at Yale University School of Medicine. Coveney is active in a broad area of interdisciplinary research including computational science, high performance computing, quantum computing, condensed matter physics and chemistry, materials science, and life and medical sciences. He has published more than 500 scientific papers and co-authored three best-selling books. He is a Fellow of the Royal Academy of Engineering and a Member of the Academia Europaea. Dr Shunzhou Wan is a research fellow in the Centre for Computational Science (CCS) at University College London (UCL). He completed his PhD in Physics at the University of Science and Technology of China (USTC). After his PhD, he worked as a post-doctoral researcher in Martin Karplus's group at Universite Louis Pasteur, Strasbourg, France. His research focusses on molecular dynamics simulations and free energy calculations. His recent work involves developing ensemble-based protocols for rapid and accurate free energy calculations, advancing scientific methods for drug discovery through computer simulations integrated with machine learning techniques, and exploring uncertainty quantification in molecular dynamics simulations.


Book Information
ISBN 9780198893417
Author Peter V. Coveney
Format Hardback
Page Count 272
Imprint Oxford University Press
Publisher Oxford University Press