Computational Studies on an Aminomethylation Precursor: (Xantphos)Pd(CH₂NBn₂)⁺

(Xantphos)­Pd­(CH₂NBn₂)⁺ is an important precursor for aminomethylation reactions. In this study, density functional theory is used to clarify the structure of the complex and the mechanism of these types of reactions. The complex can be described as a mixture of square-planar nitrogen-coordinated aminomethyl–Pd­(II) and triangular iminium-coordinated Pd(0). Frontier molecular orbital analysis favors the latter. The mechanisms of selected aminomethylation reactions are investigated by density functional theory calculations. The computational results reveal that the Xantphos ligand aids in forming iminium-coordinated palladium complexes, promotes the reductive elimination step of aminomethylation, and can stabilize Pd(0) species

Statistic and p-value for comparing VA for different genetic types of RP.

<p>Statistic and p-value for comparing VA for different genetic types of RP.</p

The power (percent) of various procedures at <i>α</i> = 0.05 based on 50,000 replicates.

<p>Note: <i>T</i> is the test statistic [<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0124337#pone.0124337.ref005" target="_blank">5</a>].</p><p>The power (percent) of various procedures at <i>α</i> = 0.05 based on 50,000 replicates.</p

Distribution of the number of affected eyes for persons in each genetic type [5].

<p>Distribution of the number of affected eyes for persons in each genetic type [<a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0124337#pone.0124337.ref005" target="_blank">5</a>].</p

The model quality of top-1 ranked models for CASP7 test set.

a<p>95 full chain targets.</p>b<p>All 124 domains (There are 4 targets belonging to both TBM and FM categories).</p>c<p>109 Template-based Modeling domains.</p>d<p>19 Free Modeling domains.</p>e<p>The mean Maxsub score and the standard error (estimated by bootstrap simulation on 10,000 re-sampling of the data set) for top 1 model.</p

The type I error rates (percent) of various procedures under <i>H</i>₀ : <i>π</i>₁ = ⋯ = <i>π</i>_<i>g</i> = <i>π</i>₀ at <i>α</i> = 0.05 based on 50,000 replicates.

<p>* unequal sample sizes: (<i>m</i>₁, …, <i>m</i>_<i>g</i>) = (20,40), (20,30,40), (20, 25, 30, 35), (20,25,30,35,40) for <i>g</i> = 2,3,4,5, respectively.</p><p>The type I error rates (percent) of various procedures under <i>H</i>₀ : <i>π</i>₁ = ⋯ = <i>π</i>_<i>g</i> = <i>π</i>₀ at <i>α</i> = 0.05 based on 50,000 replicates.</p

The model quality of top-1 ranked models in Lindahl benchmark per protein.

a<p>All 976 proteins.</p>b<p>Family only.</p>c<p>Superfamily only.</p>d<p>Fold only.</p>e<p>The mean MaxSub score and the standard error (estimated by bootstrap simulation on 10,000 re-sampling of the data set) for the first-ranked models.</p

Frequencies of the number of affected eyes for persons in <i>g</i> groups.

<p>Frequencies of the number of affected eyes for persons in <i>g</i> groups.</p

Emulating the Logic of Monoterpenoid Alkaloid Biogenesis to Access a Skeletally Diverse Chemical Library

We have developed a synthetic strategy that mimics the diversity-generating power of monoterpenoid indole alkaloid biosynthesis. Our general approach goes beyond diversification of a single natural product-like substructure and enables production of a highly diverse collection of small molecules. The reaction sequence begins with rapid and highly modular assembly of the tetracyclic indoloquinolizidine core, which can be chemoselectively processed into several additional skeletally diverse structural frameworks. The general utility of this approach was demonstrated by parallel synthesis of two representative chemical libraries containing 847 compounds with favorable physicochemical properties to enable its subsequent broad pharmacological evaluation

The alignment accuracies for Prosup and SALIGN benchmark.

a<p>One-to-one match given by the method and Prosup.</p>b<p>One-to-one match given by the method and TMalign.</p>c<p>Mean value and the standard error (estimated by bootstrap simulation on 10,000 re-sampling of the data set).</p