Weber, M. (2018) Implications of PCCA+ in Molecular Simulation. Computation, 6 (1). ISSN 20793197 (online)

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Official URL: http://dx.doi.org/10.3390/computation6010020
Abstract
Upon ligand binding or during chemical reactions the state of a molecular system changes in time. Usually we consider a finite set of (macro) states of the system (e.g., ’bound’ vs. ’unbound’), although the process itself takes place in a continuous space. In this context, the formula χ=XA connects the microdynamics of the molecular system to its macrodynamics. χ can be understood as a clustering of microstates of a molecular system into a few macrostates. X is a basis of an invariant subspace of a transfer operator describing the microdynamics of the system. The formula claims that there is an unknown linear relation A between these two objects. With the aid of this formula we can understand rebinding effects, the electron flux in pericyclic reactions, and systematic changes of binding rates in kinetic ITC experiments. We can also analyze sequential spectroscopy experiments and rare event systems more easily. This article provides an explanation of the formula and an overview of some of its consequences.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics > Applied Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics 
ID Code:  2224 
Deposited By:  Silvia Hoemke 
Deposited On:  19 Feb 2018 12:25 
Last Modified:  21 Feb 2018 11:34 
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