Data management plan for the grant, "Developing a Biomanufacturing Platform for the Site-Selective Functionalization and Structural Diversification of Cytochalasan-Based Carbon Skeletons." This project will identify fungal enzymes that efficiently modify more than one substrate in a predictable way. Also, enzymes will be engineered to expand the range of substrates. A biomanufacturing platform to synthesize bioactive molecules at lower costs will be the end result. Fungi can synthesize small molecules with complex structures using a number of highly coordinated enzymes. These molecules are difficult to make synthetically, and they can aid in crop production or have beneficial human health effects. Cytochalasans are phytotoxic, cytotoxic and actin-binding natural products. Produced by fungi, over 400 variants have been described. The structural diversity is partly explained by the flexibility of the enzymes that introduce and modify functional groups. These enzymes structurally rearrange the core carbon skeleton in a site-selective manner, often on more than one substrate. Genome mining will be used to identify cytochalasan tailoring enzymes. Overproducing strains will be characterized chemically. Transcription factor over-expression will be investigated. Targeted gene knock-out will confirm the function and scope of the enzymes. The enzymes will be engineered to expand their substrate range. Synthetic biology and metabolic …

This article looks at molecules that can exist in multiple states with the possibility of toggling between those states based on different stimuli. They have potential for use in molecular switching or sensing applications. The coupling of two different oxidation states with two different charge-transfer states within one macrocyclic scaffold delivers up to five different optical outputs. This molecular switching manifold exploits intramolecular coupling of multiple redox active substituents within a single molecule.

This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.

This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.

Article on discharge-flow/chemiluminescence and flash-photolysis/resonance fluorescence studies of the reaction O + SiH4 at room temperature.

Article on solubility in binary solvent systems III and predictive expressions based on molecular surface areas.

Article on polycyclic aromatic hydrocarbon solute probes and an evaluation of additional pentaphene, pentacene, and pyranthrene compounds as possible solvent polarity probes.

Article on an investigation of the gas-phase reaction of trimethylsilyl radicals with HBr and measurement of the (CH₃)₃ Si-H bond strength.

Article on a theoretical investigation of donor-acceptor bonding between amines and silylenes.

Article on high-temperature photochemistry kinetics studies of the reactions of hydrogen atom(1²S) and deuterium atom (1²S) with nitrous oxide.

Article on a high-temperature photochemistry kinetics study of the reaction of oxygen(³P) atoms with ethylene from 290 to 1510 K.

Article on an ab initio study of sulfinic acid and related species.

Article on kinetic studies of the reactions of atomic chlorine and bromine with silane.

Article discussing spectrochemical investigations of preferential solvation and the compatibility of thermodynamic models versus spectrofluorometric probe methods for tautomeric solutes dissolved in binary mixtures.

Article on polycyclic aromatic hydrocarbon solute probes and the evaluation of additional coronene derivatives as possible solvent polarity probe molecules.