Department of Chemistry Faculty Publications
Recent Submissions
-
Identification of Genes Essential for Sulfamate and Fluorine Incorporation During Nucleocidin Biosynthesis
(Wiley, 2022-05-11)Nucleocidin is an adenosine derivative containing 4’-fluoro and 5’-O-sulfamoyl substituents. In this study, nucleocidin biosynthesis is examined in two newly discovered producers, Streptomyces virens B-24331 and Streptomyces ... -
Efficiently Transforming from Values of a Function on a Sparse Grid to Basis Coefficients
(2021-10-11)In many contexts it is necessary to determine coefficients of a basis expansion of a function ${f}\left(x_1, \ldots, x_D\right) $ from values of the function at points on a sparse grid. Knowing the coefficients, one has ... -
Neural Network Potential Energy Surfaces for Small Molecules and Reactions
(American Chemical Society, 2020-10-06)We review progress in neural network (NN) based methods for the construction of interatomic potentials from discrete samples (such as ab initio energies) for applications in classical and quantum dynamics including reaction ... -
Computational study of the Rovibrational Spectrum of H₂O-HF
(2021-12-21)In this paper we report rovibrational energy levels, transition frequencies, and intensities computed for H2O-HF using a new ab initio potential energy surface and compare with available experimental data. We use the rigid ... -
Computing Vibrational Energy Levels by Solving Linear Equations Using a Tensor Method with an Imposed Rank
(American Institute of Physics, 2021-11-23)Present day computers do not have enough memory to store the high-dimensional tensors required when using a direct product basis to compute vibrational energy levels of a polyatomic molecule with more than about five atoms. ... -
Using Nondirect Product Wigner D Basis Functions and the Symmetry-Adapted Lanczos Algorithm to Compute the Ro-vibrational Spectrum of CH₄-H₂O
(American Institute of Physics, 2021-03-24)By doing calculations on the methane–water van der Waals complex, we demonstrate that highly converged energy levels and wavefunctions can be obtained using Wigner D basis functions and the Symmetry-Adapted Lanczos (SAL) ... -
PhnK: Another Piece of the Carbon-Phosphorus Lyase Puzzle
(Elsevier, 2016-01-05)Despite the fact that carbon-phosphorus lyase activity was first documented more than 50 years ago, we are yet to completely understand the details of how this enzyme system functions or what it looks like. In this issue ... -
Role of Two Exceptional trans Adenylation Domains and MbtH-like Proteins in the Biosynthesis of the Nonribosomal Peptide WS9324A from Streptomyces calvus ATCC 13382
(Chemistry Europe - European Chemical Societies Publishing, 2020-04-25)Nonribosomal peptide synthetases (NRPS) are organized in a modular arrangement. Usually, the modular order corresponds to the assembly of the amino acids in the respective peptide, following the collinearity rule. The ... -
Secondary Nucleotide Messenger C-Di-GMP Exerts a Global Control on Natural Product Biosynthesis in Streptomycetes
(Oxford Academic, 2020-01-16)Cyclic dimeric 3′-5′ guanosine monophosphate, c-di-GMP, is a ubiquitous second messenger controlling diverse cellular processes in bacteria. In streptomycetes, c-di-GMP plays a crucial role in a complex morphological ... -
Biological Control of Potato Common Scab With Rare Isatropolone C Compound Produced by Plant Growth Promoting Streptomyces A1RT
(Frontiers, 2018-05-30)Potato is prone to many drastic diseases like potato common scab (CS). As no highly effective methods exist for managing CS, this study explored the possibility of using biological control. Ten bacterial strains were ... -
Antitumor compounds from Streptomyces sp. KML-2, isolated from Khewra salt mines, Pakistan
(Springer, 2015-10-14)Background Actinomycetes are gram positive bacteria with high G + C content in their DNA and are capable of producing variety of secondary metabolites. Many of these metabolites possess different biological activities and ... -
An automated Genomes-to-Natural Products platform (GNP) for the discovery of modular natural products
(Springer, 2015-09-28)Bacterial natural products are a diverse and valuable group of small molecules, and genome sequencing indicates that the vast majority remain undiscovered. The prediction of natural product structures from biosynthetic ... -
Biosynthesis of the Fungal Organophosphonate Fosfonochlorin Involves an Iron(II) and 2-(Oxo)glutarate Dependent Oxacyclase
(Chemistry Europe - European Chemical Societies Publishing, 2021-08-10)The fungal metabolite Fosfonochlorin features a chloroacetyl moiety that is unusual within known phosphonate natural product biochemistry. Putative biosynthetic genes encoding Fosfonochlorin in Fusarium and Talaromyces ... -
Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials
(Elsevier, 2021-08-14)It is easier to compute a vibrational spectrum when the potential energy surface (PES) is a sum-of-products (SOP). Many popular computational methods work only if the PES is a SOP. However, the most accurate PESs are not ... -
Ag nanoparticle-based efficiency enhancement in an inverted organic solar cell
(EDP Sciences, 2020-07-07)We demonstrate the improvement in performance of inverted organic solar cells fabricated with an Ag-nanoparticle (NP) modified ZnO-electron transport layer. Ag NP incorporation into the ZnO layer increases light harvesting ... -
Growth and organization of (3-Trimethoxysilylpropyl) diethylenetriamine within reactive amino-terminated self-assembled monolayer on silica
(Applied Surface Science, 2019-12-29)Alkane chains are the most commonly used molecules for monolayer fabrication. Long chains are used for their strong van der Waals interactions inducing good layer organization. Amine function-terminated alkyl chains are ... -
CO2-switchable drying agents
(Green Chemistry, 2015-08-24)CO2-switchable desiccants have been prepared and evaluated for the drying of isobutanol. CO2 addition triggered the binding of water to the drying agent, while CO2 displacement triggered the water's facile release. The ... -
Supercritical fluid rectification of lignin pyrolysis oil methyl ether (LOME) and its use as a bio-derived aprotic solvent
(Green Chemistry, 2015-11-25)Lignin oil methyl ether (LOME) is a bio-derived solvent obtained from lignin by pyrolysis, methylation, and rectification. It performs well as an alternative polar aprotic solvent for organic reactions such as the Menschutkin ... -
A guide to the selection of switchable functional groups for CO2-switchable compounds
(Physical Chemistry Chemical Physics, 2016-06-24)Many CO2-responsive species, including many of the CO2-switchable surfactants, solvents, solutes, gels, colloids, and surfaces, rely on the ability of CO2 to lower the pH of water. Uncharged basic groups on the CO2-responsive ... -
CO2-Catalysed aldol condensation of 5-hydroxymethylfurfural and acetone to a jet fuel precursor
(Green Chemistry, 2016-01-01)CO2 can act as a catalyst for the production of bio-jet fuel precursors through aldol condensation. CO2-Catalysed aldol condensation of HMF with acetone gives a >95% yield of [4-(5-hydroxymethyl-2-furyl)-3-butenone] ...
RSS 1.0