Brodie Bulcock

Computational Mass Spectrometry-Based Reassessment of European Amanita sect. Phalloideae Cyclopeptidome An advanced metabolomic workflow featuring expert knowledge-tailored mass spectral queries and multi-informative molecular networking was applied to French DNA-barcoded collections of Amanita species ...

Thrilled to share with you a recent work from our group: Computational Mass Spectrometry-Based Reassessment of European Amanita sect. Phalloideae Cyclopeptidome | Journal of Natural Products pubs.acs.org/doi/10.1021/... Please have a look to the associated MassQL compendium.

Reconsidering the Structures of Tetillapyrone, Nortetillapyrone, Ochraceopyronide, and Rhizoaspergillin A In this study, we revise the structures of the marine sponge-derived pyrone-deoxyribosides tetillapyrone and nortetillapyrone, as well as the semisynthetic derivative tetillapyrone diacetate, to the n...

Crystal clear? Not quite!

Our new paper explores how atoms with similar atomic numbers can be misidentified with X-ray crystallography, and revises the chemical structures of a series of nucleoside natural products.

pubs.acs.org/doi/10.1021/...

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

After almost 3 years of development with @grimmelab.bsky.social, a first preliminary version of our next-generation general extended Tight-Binding (g-xTB) is now on ChemRxiv!
Catch the details at #WATOC: my talk (Thu Session B1) and Stefan’s talk (Thu Session A2).
#compchem

doi.org/10.26434/che...

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters In this work, we propose a new Global Optimization Algorithm (GOAT) for molecules and clusters of atoms and show how it can find the global energy minima for both systems without resorting to molecul...

The paper on ORCA 6’s Global Optimization Algorithm GOAT is finally published at Angewandte Chemie! Feel free to try Bernardo's (@bernadsz.bsky.social) algorithm to generate conformer ensembles and much more.

doi.org/10.1002/anie...

Tutorial on GOAT: www.faccts.de/docs/orca/6....

#ORCAqc #ChemSky

SpectroIBIS: Automated Data Processing for Multiconformer Quantum Chemical Spectroscopic Calculations Quantum chemical spectroscopic calculations have grown increasingly popular in natural products research for aiding the elucidation of chemical structures, especially their stereochemical configurations. These calculations have become faster with modern computational speeds, but subsequent data handling, inspection, and presentation remain key bottlenecks for many researchers. In this article, we introduce the SpectroIBIS computer program as a user-friendly tool to automate tedious tasks commonly encountered in this workflow. Through a simple graphical user interface, researchers can drag and drop Gaussian or ORCA output files to produce Boltzmann-averaged ECD, VCD, UV–vis and IR data, optical rotations, and/or 1H and 13C NMR chemical shifts in seconds. Also produced are formatted, publication-quality supplementary data tables containing conformer energies and atomic coordinates, saved to a DOCX file compatible with Microsoft Word and LibreOffice. Importantly, SpectroIBIS can assist researchers in finding common calculation issues by automatically checking for redundant conformers and imaginary frequencies. Additional useful features include recognition of conformer energy recalculations at a higher theory level, and automated generation of input files for quantum chemistry programs with optional exclusion of high-energy conformers. Lastly, we demonstrate the applicability of SpectroIBIS with spectroscopic calculations for five natural products. SpectroIBIS is open-source software available as a free desktop application (https://github.com/bbulcock/SpectroIBIS).

Excited to share that SpectroIBIS, a tool for natural product DFT data processing, is now out in JNP! 🌿

Key features:
🔹Drag & drop Gaussian/ORCA output files to calculate Boltzmann-averaged ECD/UV/VCD/IR/NMR/OR data
🔹Removes redundant conformers
🔹Makes SI data tables

pubs.acs.org/doi/10.1021/...