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Role of the Mobile Active Site Flap in IMP Dehydrogenase Inhibitor Binding.
ACS Infect Dis
January 2025
Department of Chemistry, Brandeis University, Waltham, Massachusetts 02454, United States.
Inosine 5'-monophosphate dehydrogenase (IMPDH) is a promising antibiotic target. This enzyme catalyzes the NAD-dependent oxidation of inosine 5'-monophosphate (IMP) to xanthosine 5'-monophosphate (XMP), which is the rate-limiting step in guanine nucleotide biosynthesis. Bacterial IMPDH-specific inhibitors have been developed that bind to the NAD site.
View Article and Find Full Text PDFSolvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization.
J Chem Theory Comput
January 2025
Division of Chemical Engineering, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan.
Solvent environment may significantly affect the equilibria involving flexible solute species, such as proteins and polymers. In the present work, a computation scheme is formulated for the change in the excess chemical potential of a flexible solute molecule upon variation of the solvent condition. The formulation adopts the scheme of error minimization in parallel to the method of Bennett acceptance ratio, and an exact expression is presented that provides the change in the excess chemical potential from solvation free energies computed in two solvent conditions of interest.
View Article and Find Full Text PDFCrystallography of the litharge to massicot phase transformation from neutron powder diffraction data.
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
CSIRO Division of Mineral Products, Port Melbourne, Victoria, Australia.
The crystallographic phase change from tetragonal litharge (α-PbO; P4/nmm) to orthorhombic massicot (β-PbO; Pbcm) has been studied by full-matrix Rietveld analysis of high-temperature neutron powder diffraction data collected in equal steps from ambient temperature up to 925 K and back down to 350 K. The phase transformation takes place between 850 and 925 K, with the coexisting phases having equal abundance by weight at 885 K. The product massicot remains metastable on cooling to near ambient temperature.
View Article and Find Full Text PDFThe common chemical logic of 'bridged' peroxo species in mononuclear non-heme iron systems.
Crit Rev Biochem Mol Biol
January 2025
Department of Chemistry, Emory University, Atlanta, GA, USA.
Mononuclear non-heme iron enzymes catalyze a wide array of important oxidative transformations. They are correspondingly diverse in both structure and mechanism. Despite significant evolutionary distance, it is becoming increasingly apparent that these enzymes nonetheless illustrate a compelling case of mechanistic convergence the formation of peroxo species bridging metal and substrate.
View Article and Find Full Text PDFPredicting Perovskite Photovoltaics Performance.
ACS Appl Mater Interfaces
January 2025
Department of Physics and Astronomy & Wright Center for Photovoltaic Innovation and Commercialization, The University of Toledo, Toledo, Ohio 43606, United States.
Wide band gap FACsPb(IBr) perovskite photovoltaic (PV) devices are measured by spectroscopic ellipsometry in the through-the-glass configuration and analyzed to determine the complex optical property spectra of the perovskite absorber as well as the structural properties of all constituent layers. This information is used to simulate external quantum efficiency (EQE) spectra, to calculate PV device performance parameters such as short circuit current density, open circuit voltage, fill factor, and power conversion efficiency, and to develop strategies for increasing the accuracy of predictions. Simulations and calculations tend to overestimate PV device performance parameters, undermining the accuracy and usefulness of those simulations.
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