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Ron Elber - Enhanced Sampling Methods for Molecular Dynamics, Häftad

Häftad, Engelska, 2027

Enhanced Sampling Methods for Molecular Dynamics

Algorithms, Implementations, and Applications

Av Ron Elber

2687 kr

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Beskrivning
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.

  • Outlines the rigorous formulation and comparison of different algorithms
  • Provides simple, practical “toy” models for practice to help readers understand how to use them for MD
  • Includes an analysis of “real-life," complex applications to demonstrate the capabilities of enhanced sampling approaches
  • Helps readers answer critical questions in their own work: what are the bottlenecks involved in simulating a system, what enhanced simulation methods would fit my specific system, what observables are computable, and how to do I analyze the results effectively?
Produktinformation
  • Utgivningsdatum: 2027-07-01
  • Mått: 191 x 235 x undefined mm
  • Format: Häftad
  • Språk: Engelska
  • Antal sidor: 560
  • Förlag: Elsevier Science
  • ISBN: 9780443328220
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Mer om författaren

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.

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