Enhanced Sampling Methods for Molecular Dynamics

Algorithms, Implementations, and Applications
Erscheinungsjahr 2026
ISBN: 978-0-443-32822-0
Verlag: Elsevier Science

Buch, Englisch, 560 Seiten, Format (B × H): 191 mm x 235 mm

Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications covers sampling techniques for molecular dynamics studies of equilibrium and kinetics, discussing the theory, algorithm, and implementation of techniques for equilibrium studies, such as Umbrella Sampling, Replica Exchange, Generalized Ensembles, and Metadynamics. The book considers exact and approximate approaches of enhanced sampling, their speed, rate of convergence, and accuracy. Chapters consider path integral formulation, Weighted Ensemble, Transition Path Sampling, and Milestoning.

Finally, simple, detailed examples illustrate enhancements and prepare the reader for their use in more complex systems, making this an ideal resource for computational chemists, biochemists (graduate students and postdoctoral fellows), and computational and theoretical scientists who study molecular processes.

Autoren/Hrsg.

Elber, Ron

Fachgebiete

• Naturwissenschaften Physik Angewandte Physik Biophysik
• Naturwissenschaften Chemie Physikalische Chemie
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Naturwissenschaften Biowissenschaften Biochemie (nichtmedizinisch)
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Über Autor(innen)

Elber, Ron
Ron Elber studied chemistry and physics at the Hebrew University of Jerusalem and received his BSc degree in 1981. He continued his studies toward a Ph.D. at the Hebrew University in theoretical chemistry, which he obtained in 1984. He was on the faculty of the University of Illinois at Chicago, the Hebrew University, Cornell University, and the University of Texas at Austin. At present, He is retired from the University of Texas at Austin but is still a core faculty at the Oden Institute for Computational Engineering and Sciences at the University of Texas at Austin and a Founder of the company MiTOMED Pharma. For almost give decades he has worked in the field of computational statistical mechanics and Molecular Dynamics simulations of biological systems. He introduced several new methodologies that include techniques to compute reaction pathways in complex systems and the method of Milestoning to extend the time scales of straightforward Molecular Dynamics simulation. He has more than 220 publications and an H index of 63.