Computation of essential molecular dynamics by subdivision techniques

DOI10.1007/978-3-642-58360-5_5MaRDI QIDQ2712849zbMATH OpenFDO

Authors Peter Deuflhard, Michael Dellnitz, Oliver Junge, Christof Schütte

Publication date 21 August 2001

Published in Lecture Notes in Computational Science and Engineering (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/978-3-642-58360-5_5

zbMATH Keywords

essential dynamics of molecular systemsFrobenius-Perron operatorHamiltonian differential equationsnumerical experimentsrelaxation times of conformational changestime averages of physical observables

Mathematics Subject Classification ID

Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Software, source code, etc. for problems pertaining to quantum theory (81-04) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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• A tale of two vortices: how numerical ergodic theory and transfer operators reveal fundamental changes to coherent structures in non-autonomous dynamical systems
• Spectral analysis of weighted Laplacians arising in data clustering
• Multiscale methods in time and space
• Pseudogenerators of spatial transfer operators
• Mean field approximation in conformation dynamics
• Computation of equilibrium densities in metastable dynamical systems by domain decomposition
• A Set-Oriented Path Following Method for the Approximation of Parameter Dependent Attractors
• Set-oriented and finite-element study of coherent behavior in Rayleigh-Bénard convection
• Dynamics-adapted cone kernels
• Computing the Minimal Rebinding Effect Included in a Given Kinetics
• Molecular conformation dynamics and computational drug design
• scientific article; zbMATH DE number 957514 (Why is no real title available?)
• Overcoming the timescale barrier in molecular dynamics: Transfer operators, variational principles and machine learning
• Local expansion concepts for detecting transport barriers in dynamical systems
• Ruelle-Pollicott resonances of stochastic systems in reduced state space. Part III: Application to the Cane-Zebiak model of the El Niño-southern oscillation
• Coherent sets for nonautonomous dynamical systems

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