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The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflows as it critically affects downstream analysis and interpretation. Depending on the complexity of the NMR spectrum, spectral deconvolution can be a notable challenge. Based on the recent deep neural network DEEP Picker and Voigt Fitter for 2D NMR spectral deconvolution, we present here an accurate, fully automated solution for 1D-NMR spectral analysis, including peak...

The quantitative deconvolution of 1D-NMR spectra into individual resonances or peaks is a key step in many modern NMR workflows as it critically affects downstream analysis and interpretation. Depending on the complexity of the NMR spectrum, spectral deconvolution can be a notable challenge. Based on the recent deep neural network DEEP Picker and Voigt Fitter for 2D NMR spectral deconvolution, we present here an accurate, fully automated solution for 1D-NMR spectral analysis, including peak...

Dr. Joshua Gilbert, Wysocki Research Group, Ohio State “Combining Soft-Landing MS and Low-Energy Electron Holography for Structural Biology” Date: October 24, 2023 Time: 5:30 PM Location: BRT 105

We describe the preparation, dynamic, assembly characteristics of vase-shaped basket 1^(3-) along with its ability to form an inclusion complex with anticancer drug mitoxantrone in abiotic and biotic systems. This novel cavitand has a deep nonpolar pocket consisting of three naphthalimide sides fused to a bicyclic platform at the bottom while carrying polar glycines at the top. The results of ¹ H Nuclear Magnetic Resonance (NMR), ¹ H NMR Chemical Exchange Saturation Transfer (CEST), Calorimetry,...

We describe the preparation, dynamic, assembly characteristics of vase-shaped basket 1^(3-) along with its ability to form an inclusion complex with anticancer drug mitoxantrone in abiotic and biotic systems. This novel cavitand has a deep nonpolar pocket consisting of three naphthalimide sides fused to a bicyclic platform at the bottom while carrying polar glycines at the top. The results of ¹ H Nuclear Magnetic Resonance (NMR), ¹ H NMR Chemical Exchange Saturation Transfer (CEST), Calorimetry,...

Mr. Alex Grooms, Badu Lab, Ohio State “Programmable Microdroplet Cascade Reactions: Uncatalyzed Michael Addition for Carbon-Carbon Bond Formation via Plasma-Water Fusion” and Mr. Daniel Quiroz Moreno (Cooperstone Group) “Lessons Learned from Data Dependent Acquisition and Molecular Networking: Case Application in Phenolics” Date: September 19, 2023 Time: 5:30 PM Location: BRT 105

An NMR NOAH-supersequence is presented consisting of five CEST experiments for studying protein backbone and side-chain dynamics by ^(15)N-CEST, carbonyl-^(13)CO-CEST, aromatic-^(13)C(ar)-CEST, ^(13)C(α)-CEST, and methyl-^(13)C(met)-CEST. The new sequence acquires the data for these experiments in a fraction of the time required for the individual experiments, saving over four days of NMR time per sample.

An NMR NOAH-supersequence is presented consisting of five CEST experiments for studying protein backbone and side-chain dynamics by ^(15)N-CEST, carbonyl-^(13)CO-CEST, aromatic-^(13)C(ar)-CEST, ^(13)C(α)-CEST, and methyl-^(13)C(met)-CEST. The new sequence acquires the data for these experiments in a fraction of the time required for the individual experiments, saving over four days of NMR time per sample.

Mr. Alex Grooms, Badu Lab, Ohio State “Dual Tunability for Uncatalyzed N-alkylation of Primary Amines Enabled by Super Reactive Electrospray Droplets” and Mr. Brian Fries, Hummon Lab, Ohio State “Fatty Acid Synthase Inhibition in Colorectal Cancer Spheroids” Date: April 18, 2023 Time: 5:30 PM Location: DHLRI 170

Dr. Marius Kostelic, Wysocki Lab, Ohio State “Architecture of Adeno-Associated Viral Capsids with Surface-Induced Dissociation and Charge Detection Mass Spectrometry” and Mr. Daniel Quiroz Moreno, Cooperstone Lab, Ohio State “MS2extract: An R Package for a Scalable MS/MS Compound Library Creation” Date: March 28, 2023 Time: 5:30 PM EST Location: DHLRI 170

Zihao Qi, Wysocki Lab, Ohio State, “Native Mass Spectrometry of Single Strand Annealing Protein and Nucleoprotein Complexes” and Enoch Amoah, Badu Lab, Ohio State, “Mass Spectrometry Approach for Differentiation of Positional Isomers of Saccharides: Toward Direct Analysis of Rare Sugars” Date: February 21, 2022 Time: 5:30 PM Eastern Location: DHLRI 170

AlphaFold2 has revolutionized protein structure prediction from amino-acid sequence. In addition to protein structures, high-resolution dynamics information about various protein regions is important for understanding protein function. Although AlphaFold2 has neither been designed nor trained to predict protein dynamics, it is shown here how the information returned by AlphaFold2 can be used to predict dynamic protein regions at the individual residue level. The approach, which is termed cdsAF2,...

AlphaFold2 has revolutionized protein structure prediction from amino-acid sequence. In addition to protein structures, high-resolution dynamics information about various protein regions is important for understanding protein function. Although AlphaFold2 has neither been designed nor trained to predict protein dynamics, it is shown here how the information returned by AlphaFold2 can be used to predict dynamic protein regions at the individual residue level. The approach, which is termed cdsAF2,...

We are canceling this month’s MSDG meeting. Instead, we encourage people to please attend seminars by analytical faculty candidates. Originally scheduled speakers for January will present at February’s meeting. Meeting schedule.

Emily Sekera, Hummon Lab, Ohio State. “Mass Spectrometry Imaging of 3D Cell Cultures: From Drug Treatments to Dietary Changes” Date: December 13, 2022 Time: 5:30 PM Location: BRT 115

Dr. Andrew Arslanian, Wysocki Group, Ohio State. “Gas Phase Techniques for the Study of Biomolecular and Supramolecular Structures and Chemistry” Date: November 15, 2022 Time: 5:30 PM Eastern Location: CBEC 267

Total joint arthroplasty is a common surgical procedure resulting in improved quality of life; however, a leading cause of surgery failure is infection. Periprosthetic joint infections often involve biofilms, making treatment challenging. The metabolic state of pathogens in the joint space and mechanism of their tolerance to antibiotics and host defenses are not well understood. Thus, there is a critical need for increased understanding of the physiological state of pathogens in the joint space...

Total joint arthroplasty is a common surgical procedure resulting in improved quality of life; however, a leading cause of surgery failure is infection. Periprosthetic joint infections often involve biofilms, making treatment challenging. The metabolic state of pathogens in the joint space and mechanism of their tolerance to antibiotics and host defenses are not well understood. Thus, there is a critical need for increased understanding of the physiological state of pathogens in the joint space...

Prof. David Russell, Texas A&M University, “Advanced MS Technologies for Studies for Biomolecule Complexes: Structure, Stability and Dynamics” Date: October 3, 2022 Time: 5:30 PM EST Location: CBEC 130

Mr. Alex Grooms, Badu Lab, Ohio State, “Plasma-Droplet Reaction Systems: A Direct Mass Spectrometry Approach for Enhanced Characterization of Lipids at Multiple Isomer Levels” Date: September 20, 2022 Time: 5:30 PM EST Location: CBEC 267