Markov State Models and Molecular Alchemy

Please always quote using this URN: urn:nbn:de:0297-zib-46718
  • In recent years Markov State Models (MSMs) have attracted a consid- erable amount of attention with regard to modelling conformation changes and associated function of biomolecular systems. They have been used successfully, e.g., for peptides including time-resolved spectroscopic ex- periments, protein function and protein folding , DNA and RNA, and ligand-receptor interaction in drug design and more complicated multi- valent scenarios. In this article a novel reweighting scheme is introduced that allows to construct an MSM for certain molecular system out of an MSM for a similar system. This permits studying how molecular proper- ties on long timescales differ between similar molecular systems without performing full molecular dynamics simulations for each system under con- sideration. The performance of the reweighting scheme is illustrated for simple test cases including one where the main wells of the respective en- ergy landscapes are located differently and an alchemical transformation of butane to pentane where the dimension of the state space is changed.

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Metadaten
Author:Christof Schütte, Adam Nielsen, Marcus Weber
Document Type:ZIB-Report
Tag:Girsanov Theorem; Importance Sampling; Stochastic Differential Equation
MSC-Classification: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 / 60J70 Applications of Brownian motions and diffusion theory (population genetics, absorption problems, etc.) [See also 92Dxx]
Date of first Publication:2014/03/05
Series (Serial Number):ZIB-Report (14-05)
ISSN:1438-0064
Published in:appeared in: Mol. Phys. 2014 (epub ahead of print)
DOI:https://doi.org/10.1080/00268976.2014.944597