Search Results - "Esch, Beatriz von der"

Fully Automated Generation of Prebiotically Relevant Reaction Networks from Optimized Nanoreactor Simulations by Stan, Alexandra, Esch, Beatriz von der, Ochsenfeld, Christian

“…The nanoreactor approach first introduced by the group of Martı́nez [Wang et al. Nat. Chem. 2014, 6, 1044–1048] has recently attracted much attention because…”
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Exponential averaging versus umbrella sampling for computing the QM/MM free energy barrier of the initial step of the desuccinylation reaction catalyzed by sirtuin 5 by Dietschreit, Johannes C B, von der Esch, Beatriz, Ochsenfeld, Christian

“…The computational characterization of enzymatic reactions poses a great challenge which arises from the high dimensional and often rough potential energy…”
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Influence of Relativistic Effects on Bonding Modes in M(II) Dinuclear Complexes (M = Au, Ag, and Cu) by Jerabek, Paul, von der Esch, Beatriz, Schmidbaur, Hubert, Schwerdtfeger, Peter

“…The stability and bonding in dinuclear group 11 metal complexes (M = Au, Ag, and Cu) in their +2 oxidation state has been investigated by quantum chemical…”
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Quantitative Comparison of Experimental and Computed IR-Spectra Extracted from Ab Initio Molecular Dynamics by Esch, Beatriz von der, Peters, Laurens D. M, Sauerland, Lena, Ochsenfeld, Christian

“…Experimentally measured infrared spectra are often compared to their computed equivalents. However, the accordance is typically characterized by visual…”
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RNA Oligomerisation without Added Catalyst from 2′,3′‐Cyclic Nucleotides by Drying at Air‐Water Interfaces by Dass, Avinash Vicholous, Wunnava, Sreekar, Langlais, Juliette, Esch, Beatriz, Krusche, Maik, Ufer, Lennard, Chrisam, Nico, Dubini, Romeo C. A., Gartner, Florian, Angerpointner, Severin, Dirscherl, Christina F., Rovó, Petra, Mast, Christof B., Šponer, Judit E., Ochsenfeld, Christian, Frey, Erwin, Braun, Dieter

“…For the emergence of life, the abiotic synthesis of RNA from its monomers is a central step. We found that in alkaline, drying conditions in bulk and at heated…”
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Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5 by von der Esch, Beatriz, Dietschreit, Johannes C. B, Peters, Laurens D. M, Ochsenfeld, Christian

“…Sirtuin 5 is a class III histone deacetylase that, unlike its classification, mainly catalyzes desuccinylation and demanoylation reactions. It is an…”
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