On Conformational Dynamics induced by Langevin Processes

Please always quote using this URN: urn:nbn:de:0297-zib-4130
  • The function of many important biomolecules is related to their dynamic properties and their ability to switch between different {\em conformations}, which are understood as {\em almost invariant} or {\em metastable} subsets of the positional state space of the system. Recently, the present authors and their coworkers presented a novel algorithmic scheme for the direct numerical determination of such metastable subsets and the transition probability between them. Although being different in most aspects, this method exploits the same basic idea as {\sc Dellnitz} and {\sc Junge} in their approach to almost invariance in discrete dynamical systems: the almost invariant sets are computed via certain eigenvectors of the Markov operators associated with the dynamical behavior. In the present article we analyze the application of this approach to (high--friction) Langevin models describing the dynamical behavior of molecular systems coupled to a heat bath. We will see that this can be related to theoretical results for (symmetric) semigroups of Markov operators going back to {\sc Davies}. We concentrate on a comparison of our approach in respect to random perturbations of dynamical systems.

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Metadaten
Author:Christof Schütte, Wilhelm Huisinga
Document Type:ZIB-Report
Tag:Fokker--Planck equation; Smoluchowski equation; canonical ensemble; first exit time; half time perio; semigroup of Markov operators; small noise
MSC-Classification:15-XX LINEAR AND MULTILINEAR ALGEBRA; MATRIX THEORY / 15Axx Basic linear algebra / 15A18 Eigenvalues, singular values, and eigenvectors
60-XX PROBABILITY THEORY AND STOCHASTIC PROCESSES (For additional applications, see 11Kxx, 62-XX, 90-XX, 91-XX, 92-XX, 93-XX, 94-XX) / 60Jxx Markov processes / 60J25 Continuous-time Markov processes on general state spaces
60-XX PROBABILITY THEORY AND STOCHASTIC PROCESSES (For additional applications, see 11Kxx, 62-XX, 90-XX, 91-XX, 92-XX, 93-XX, 94-XX) / 60Jxx Markov processes / 60J60 Diffusion processes [See also 58J65]
Date of first Publication:1999/08/09
Series (Serial Number):ZIB-Report (SC-99-25)
Published in:Appeared in: Int. Conf. on Differential Equations (EquaDiff 99) B. Fiedler et al. (eds.) 2000, vol. 2,m pp 1247-1262