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Informationen zum Autor 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 Université 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. Klappentext 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. Inhaltsverzeichnis 1: Introduction to Classical Mechanics 2: The Probabilistic Formulation of Molecular Dynamics 3: Ensemble-based Molecular Dynamics Simulations and Free Energies 4: Advanced Materials 5: Verification, Validation and Uncertainty Quantification 6: Molecular Dynamics and Artificial Intelligence 7: 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 ...
