Visualizing protein big data using Python and Jupyter notebooks.

This article reports a workshop from the 2021 IUBMB/ASBMB Teaching Science with Big Data conference held virtually in June 2021 where participants learned to explore and visualize large quantities of protein PBD data using Jupyter notebooks and the Python programming language. This activity instructs participants using Jupyter notebooks, Python functions, loading data with Python, and visualize data using the matplotlib and seaborn Python plotting libraries. It also allows participants to explore large quantities of data to discover trends such amino acid abundance, dihedral angles patterns, and secondary protein structure trends.

Increasing the rate of hydrogen oxidation without increasing the overpotential: a bio-inspired iron molecular electrocatalyst with an outer coordination sphere proton relay.

Oxidation of hydrogen (H) to protons and electrons for energy production in fuel cells is currently catalyzed by platinum, but its low abundance and high cost present drawbacks to widespread adoption. Precisely controlled proton removal from the active site is critical in hydrogenase enzymes in nature that catalyze H oxidation using earth-abundant metals (iron and nickel). Here we report a synthetic iron complex, (Cp)Fe(PN P)(Cl), that serves as a precatalyst for the oxidation of H, with turnover frequencies of 290 s in fluorobenzene, under 1 atm of H using 1,4-diazabicyclo[2.

Nickel phosphine catalysts with pendant amines for electrocatalytic oxidation of alcohols.

Nickel phosphine complexes with pendant amines have been found to be electrocatalysts for the oxidation of primary and secondary alcohols, with turnover frequencies as high as 3.3 s(-1). These complexes are the first electrocatalysts for alcohol oxidation based on non-precious metals, which will be critical for use in fuel cells.

Synthesis and reactivity of molybdenum and tungsten bis(dinitrogen) complexes supported by diphosphine chelates containing pendant amines.

Molybdenum and tungsten bis(dinitrogen) complexes of the formula M(N(2))(2)(PNP)(2) (M = Mo and W) and W(N(2))(2)(dppe)(PNP), supported by diphosphine ligands containing a pendant amine of the formula (CH(2)PR(2))(2)NR' = P(R)N(R')P(R) (R = Et, Ph; R' = Me, Bn), have been prepared by Mg reduction of metal halides under an N(2) atmosphere. The complexes have been characterized by NMR and IR spectroscopy, X-ray crystallography, and cyclic voltammetry. Reactivity of the target Mo and W bis(dinitrogen) compounds with CO results in the formation of dicarbonyl complexes.

Organozirconium complexes as catalysts for Markovnikov-selective intermolecular hydrothiolation of terminal alkynes: scope and mechanism.

The efficient and selective organozirconium(IV)-mediated, intermolecular hydrothiolation of terminal alkynes by aliphatic, benzylic, and aromatic thiols using CGCZrMe(2) (CGC = Me(2)SiCp'' NCMe(3), Cp'' = C(5)Me(4)), Cp*ZrBn(3) (Cp* = C(5)Me(5), Bn = benzyl), Cp*ZrCl(2)NMe(2), Cp*(2)ZrMe(2), and Zr(NMe(2))(4) precatalysts is reported. These transformations are shown to be highly Markovnikov-selective, with selectivities up to 99%, and typically in greater than 90% yields. The reaction has been demonstrated on the preparative scale with 72% isolated yield and 99% Markovnikov selectivity.

Organo-f-element catalysts for efficient and highly selective hydroalkoxylation and hydrothiolation.

Lanthanide and actinide catalysts have made significant contributions to many areas of homogeneous catalysis with hydroelementation of C-C unsaturation being a notable area of success. In this Perspective, we review recent advances in f-element hydroelementation for highly selective hydroalkoxylation and hydrothiolation processes. As will be discussed, f-element hydroalkoxylation and hydrothiolation catalysts exhibit selectivities unobtainable by many late transition metal complexes.

Organoactinide-mediated hydrothiolation of terminal alkynes with aliphatic, aromatic, and benzylic thiols.

Atom-efficient organoactinide-catalyzed intermolecular hydrothiolation of terminal alkynes is achieved by Th(IV) and U(IV) complexes to yield vinyl sulfides. The conversion is highly Markovnikov selective and is capable of utilizing aromatic, benzylic, and aliphatic thiols. Kinetic measurements of the transformation mediated by Me(2)SiCp(2)''Th[CH(2)(TMS)](2) (1a; Cp'' = eta(5)-Me(4)C(5)) shows the reaction is zero-order in [thiol], first-order in [1a], first-order in [alkyne] at lower alkyne concentrations, and zero-order at higher [alkyne].