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- W2133908052 abstract "Supercomputers can simulate complex molecular systems. However, there is a very large gap between the fastest oscillations of covalent bonds of a molecule and the time-scale of the dominant processes. In order to extract the dominant time-scales and to identify the dominant processes, a clustering of information is needed. This thesis shows that only the subspace-based Robust Perron Cluster Analysis (PCCA+) can solve this problem correctly by the construction of a Markov State Model. PCCA+ allows for time-extrapolation in molecular kinetics. This thesis shows the difference between molecular dynamics and molecular kinetics. Only in the molecular kinetics framework a definition of transition rates is possible. In this context, the existence of an infinitesimal generator of the dynamical processes is discussed. If the existence is assumed, the Theorem of Gaus can be applied in order to compute transition rates efficiently. Molecular dynamics, however, is not able to provide a suitable statistical basis for the determination of the transition pattern." @default.
- W2133908052 created "2016-06-24" @default.
- W2133908052 creator A5026501395 @default.
- W2133908052 date "2009-09-07" @default.
- W2133908052 modified "2023-09-26" @default.
- W2133908052 title "A Subspace Approach to Molecular Markov State Models via a New Infinitesimal Generator" @default.
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