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Main Title: Variational Tensor Approach for Approximating the Rare-Event Kinetics of Macromolecular Systems
Author(s): Nüske, Feliks
Schneider, Reinhold
Vitalini, Francesca
Noé, Frank
Type: Research Paper
Abstract: Essential information about the stationary and slow kinetic properties of macromolecules is contained in the eigenvalues and eigenfunctions of the dynamical operator of the molecular dynamics. A recent variational formulation allows to optimally approximate these eigenvalues and eigenfunctions when a basis set for the eigenfunctions is provided. In this study, we propose that a suitable choice of basis functions is given by products of one-coordinate basis functions, which describe changes along internal molecular coordinates, such as dihedral angles or distances. A sparse tensor product approach is employed in order to avoid a combinatorial explosion of products, i.e. of the basis-set size. Our results suggest that the high-dimensional eigenfunctions can be well approximated with relatively small basis set sizes.
Subject(s): computational methods
macromolecular systems
Issue Date: 1-Dec-2015
Date Available: 17-Dec-2021
Language Code: en
DDC Class: 510 Mathematik
MSC 2000: 92-08 Computational methods
Series: Preprint-Reihe des Instituts für Mathematik, Technische Universität Berlin
Series Number: 2015, 30
ISSN: 2197-8085
TU Affiliation(s): Fak. 2 Mathematik und Naturwissenschaften » Inst. Mathematik
Appears in Collections:Technische Universität Berlin » Publications

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