<div class="csl-bib-body">
<div class="csl-entry">Steinöcker, M., Talmazan, R. A., & Podewitz, M. (2023, September). <i>Transition-Metal Conformers in Implicit and Explicit Solvent</i> [Poster Presentation]. 6th EuChemS Inorganic Chemistry Conference, Wien, Austria. http://hdl.handle.net/20.500.12708/193607</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/193607
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dc.description.abstract
The development of highly efficient catalysts depends on a comprehensive
understanding of their properties. The
emergence of flexible catalytic systems poses
a number of new challenges in this context. To
unlock the reaction mechanisms of such
catalysts, a systematic and automatic
exploration of the potential energy surface is
essential to identify relevant conformations.
In this study, we focus on Mo-imido
alkylidene-N-heterocyclic carbene catalysts for
olefin metathesis, utilizing them as an
illustrative example to develop and showcase
our workflow for systematic conformational analysis. Our workflow commences with
an initial sampling phase, encompassing both implicit and explicit solvent scenarios, for
the purpose of conformer generation. In the implicit solvent, we employ the CREST
tool, [1] while in an explicit solvent environment, we resort to classical molecular
dynamics (cMD) simulations implemented in our PyConSolv tool. [2] This dual
approach is designed to compare the performance of conformer generation between the
two methodologies.
As the methods generate a vast amount of conformations, reduction of the structural
ensemble is crucial. To this end, we evaluate different clustering algorithms, such as
kmeans, dbscan and hierarchical, as well as alignments for their performance and
sensitivity. Our searches identified conformers that were lower in energy than those
found by chemical intuition and our results highlights the profound impact of alignment
and clustering methods on structural representation.
en
dc.language.iso
en
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dc.subject
Modeling and Simulation
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dc.subject
Computational Materials Science
en
dc.title
Transition-Metal Conformers in Implicit and Explicit Solvent
