Publications by authors named "Jack J Stallone"
Article Synopsis
- The "lipid raft" hypothesis suggests that cell membranes have regions with different lipid compositions, forming "rafts" of ordered lipids mixed with disordered areas.
- Recent developments have allowed researchers to calculate the free energy associated with these phase separations using molecular dynamics simulations, which typically assess smaller systems compared to experimental setups.
- This study explores how the size of lipid systems impacts free energy calculations, finding that behavior similar to larger, bulk systems starts to appear when the number of lipids reaches around 4000.
The cytochrome P450 enzyme CYP121A1 endogenously catalyzes the formation of a carbon-carbon bond between the two phenol groups of dicyclotyrosine (cYY) in (Mtb). One of 20 CYP enzymes in Mtb, CYP121A1 continues to garner significant interest as a potential drug target. The accompanying reports the use of F NMR spectroscopy, reconstituted activity assays, and molecular dynamics simulations to investigate the significance of hydrogen bonding interactions that were theorized to stabilize a static active site water network.
View Article and Find Full Text PDFThe essential enzyme CYP121A1 of forms a functional dimer, which when disrupted results in a decrease of activity and substrate specificity. The crystal structure of CYP121A1 in complex with its substrate di-cyclotyrosine (cYY) indicates that the aromatic side chains of Phe-168 and Trp-182 form stabilizing π-π interactions with a tyrosyl ring of cYY. In the enclosed study, we utilize targeted F labeling of aromatic residues to label CYP121A1 for detection by nuclear magnetic resonance (NMR) spectroscopy.
View Article and Find Full Text PDF