Implications of PCCA+ in Molecular Simulation
Numerical Analysis and Modelling, Konrad-Zuse-Zentrum für Informationstechnik Berlin (ZIB), Takustraße 7, 14195 Berlin, Germany
Received: 8 January 2018 / Revised: 16 February 2018 / Accepted: 16 February 2018 / Published: 19 February 2018
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
connects the micro-dynamics of the molecular system to its macro-dynamics.
can be understood as a clustering of micro-states of a molecular system into a few macro-states. X
is a basis of an invariant subspace of a transfer operator describing the micro-dynamics of the system. The formula claims that there is an unknown linear relation
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.
This is an open access article distributed under the Creative Commons Attribution License
which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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MDPI and ACS Style
Weber, M. Implications of PCCA+ in Molecular Simulation. Computation 2018, 6, 20.
Weber M. Implications of PCCA+ in Molecular Simulation. Computation. 2018; 6(1):20.
Weber, Marcus. 2018. "Implications of PCCA+ in Molecular Simulation." Computation 6, no. 1: 20.
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