Structures of bacterial and human phosphoglycosyltransferases bound to a common inhibitor inform selective therapeutics Glycoconjugates facilitate myriad biological processes, including cell–cell recognition and immune response, and they are generated by enzymes that transfer glycans. The orthologs MraY and DPAGT1 are ...

The structures reveal heterogeneity in the ligand binding to both enzymes which may be exploited to design selective antibacterial and antibiotic therapeutics. A big shoutout to my coauthor @yusrahkaudeer.bsky.social for being a great teammate and for putting out her first work from graduate school.

Structures of bacterial and human phosphoglycosyltransferases bound to a common inhibitor inform selective therapeutics Glycoconjugates facilitate myriad biological processes, including cell–cell recognition and immune response, and they are generated by enzymes that transfer glycans. The orthologs MraY and DPAGT1 are ...

Second, from the Clemons lab at Caltech, we determined high-resolution cryo-EM reconstructions for human and bacterial phosphoglycosyltransferase orthologs with a common inhibitor. www.biorxiv.org/content/10.6...

We found that AMOEBA is remarkably good at simulating diverse local, noncovalent interactions, with our tests implying they are properly modeled down to the (sub)-Angstrom length scale.

A Comprehensive Test of the AMOEBA Force Field Using Spectroscopy, Structures, and Simulations of Nitrile Protein Environments Local noncovalent interactions including hydrogen bonds (H-bonds) generate electric fields that are essential for biological assembly and function. We recently demonstrated that a nitrile’s (–C≡N...

Happy to share two new preprints from before the new year with very different flavors. First, from the Boxer lab at Stanford, we used electric fields and H-bond geometries from nitrile vibrational probes to benchmarking the multipolar, polarizable AMOEBA force field. chemrxiv.org/engage/chemr...

Jacob M. Kirsh ‪Postdoc, Caltech Division of Chemistry and Chemical Engineering‬ - ‪‪Cited by 200‬‬ - ‪Protein Electrostatics‬ - ‪Membrane Proteins‬ - ‪Vibrational Spectroscopy‬

Hello, I just joined! I'm a physical chemist interested in vibrational spectroscopy, MD simulations, and membrane proteins. Google scholar: scholar.google.com/citations?us...