156 research outputs found
Inferring Chemical Reaction Patterns Using Rule Composition in Graph Grammars
Modeling molecules as undirected graphs and chemical reactions as graph
rewriting operations is a natural and convenient approach tom odeling
chemistry. Graph grammar rules are most naturally employed to model elementary
reactions like merging, splitting, and isomerisation of molecules. It is often
convenient, in particular in the analysis of larger systems, to summarize
several subsequent reactions into a single composite chemical reaction. We use
a generic approach for composing graph grammar rules to define a chemically
useful rule compositions. We iteratively apply these rule compositions to
elementary transformations in order to automatically infer complex
transformation patterns. This is useful for instance to understand the net
effect of complex catalytic cycles such as the Formose reaction. The
automatically inferred graph grammar rule is a generic representative that also
covers the overall reaction pattern of the Formose cycle, namely two carbonyl
groups that can react with a bound glycolaldehyde to a second glycolaldehyde.
Rule composition also can be used to study polymerization reactions as well as
more complicated iterative reaction schemes. Terpenes and the polyketides, for
instance, form two naturally occurring classes of compounds of utmost
pharmaceutical interest that can be understood as "generalized polymers"
consisting of five-carbon (isoprene) and two-carbon units, respectively
Generic Strategies for Chemical Space Exploration
Computational approaches to exploring "chemical universes", i.e., very large
sets, potentially infinite sets of compounds that can be constructed by a
prescribed collection of reaction mechanisms, in practice suffer from a
combinatorial explosion. It quickly becomes impossible to test, for all pairs
of compounds in a rapidly growing network, whether they can react with each
other. More sophisticated and efficient strategies are therefore required to
construct very large chemical reaction networks.
Undirected labeled graphs and graph rewriting are natural models of chemical
compounds and chemical reactions. Borrowing the idea of partial evaluation from
functional programming, we introduce partial applications of rewrite rules.
Binding substrate to rules increases the number of rules but drastically prunes
the substrate sets to which it might match, resulting in dramatically reduced
resource requirements. At the same time, exploration strategies can be guided,
e.g. based on restrictions on the product molecules to avoid the explicit
enumeration of very unlikely compounds. To this end we introduce here a generic
framework for the specification of exploration strategies in graph-rewriting
systems. Using key examples of complex chemical networks from sugar chemistry
and the realm of metabolic networks we demonstrate the feasibility of a
high-level strategy framework.
The ideas presented here can not only be used for a strategy-based chemical
space exploration that has close correspondence of experimental results, but
are much more general. In particular, the framework can be used to emulate
higher-level transformation models such as illustrated in a small puzzle game
On the Complexity of Reconstructing Chemical Reaction Networks
The analysis of the structure of chemical reaction networks is crucial for a
better understanding of chemical processes. Such networks are well described as
hypergraphs. However, due to the available methods, analyses regarding network
properties are typically made on standard graphs derived from the full
hypergraph description, e.g.\ on the so-called species and reaction graphs.
However, a reconstruction of the underlying hypergraph from these graphs is not
necessarily unique. In this paper, we address the problem of reconstructing a
hypergraph from its species and reaction graph and show NP-completeness of the
problem in its Boolean formulation. Furthermore we study the problem
empirically on random and real world instances in order to investigate its
computational limits in practice
Real-time determination of laser beam quality by modal decomposition
We present a real-time method to determine the beam propagation ratio M2 of
laser beams. The all-optical measurement of modal amplitudes yields M2
parameters conform to the ISO standard method. The experimental technique is
simple and fast, which allows to investigate laser beams under conditions
inaccessible to other methods.Comment: 8 pages, 4 figures, published in Optics Expres
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