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Mechanism of the Quorum-Quenching Lactonase (AiiA) from Bacillus thuringiensis. 2. Substrate Modeling and Active Site Mutations†
TLDR
A detailed mechanism for the ring-opening hydrolysis of AHL substrates as catalyzed by the AHL lactonase from Bacillus thuringiensis is proposed and may help to define an evolutionary thread that connects the hydrolytic enzymes of this mechanistically diverse superfamily. Expand
Target-field method for MRI biplanar gradient coil design
Based on the target-field method of solving Fredholm integral equations of the first kind, a new approach is presented in the paper for designing gradient coils that can be used in a permanent-magnetExpand
Characterization of purified New Delhi metallo-β-lactamase-1.
TLDR
UV-vis spectroscopy of the dicobalt metalloform along with molecular dynamics simulations of thedizinc metallo form indicates that the dinuclear metal cluster at the active site of NDM-1 is similar in structure to other class B1 metallo-β-lactamases. Expand
Kinetic analysis of Pseudomonas aeruginosa arginine deiminase mutants and alternate substrates provides insight into structural determinants of function.
TLDR
Results are interpreted to suggest that electrostatic interactions play a dominant role in PaADI catalysis, and insight into the evolution of the catalysts that form the GMSF is provided. Expand
Quantum state-to-state cross sections for atom-diatom reactions : A chebyshev real wave-packet approach
We describe the implementation of a quantum mechanical method to calculate state-to-state differential cross sections for atom-diatom reactive scattering processes. The key ingredient of thisExpand
Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface.
TLDR
The authors report accurate quantum mechanical studies of the O+OH reaction on the improved Xu-Xie-Zhang-Lin-Guo potential energy surface and the resulting rate constant exhibits a negative temperature dependence for T>100 K and decays as the temperature is lowered, in qualitative agreement with available experimental data. Expand
Thermally Stable and Regenerable Platinum–Tin Clusters for Propane Dehydrogenation Prepared by Atom Trapping on Ceria
TLDR
Ceria (CeO2) supports are unique in their ability to trap ionic platinum (Pt), providing exceptional stability for isolated single atoms of Pt, and upon oxidation the Pt–Sn clusters readily revert to the atomically dispersed species on CeO2, making Pt– Sn/Ce O2 a fully regenerable catalyst. Expand
Vibronic origin of sulfur mass-independent isotope effect in photoexcitation of SO2 and the implications to the early earth’s atmosphere
TLDR
These results demonstrate that the isotope selectivity of accidental near-resonance interactions between states is of critical importance in understanding the origin of MIF in photochemical systems. Expand
Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules.
  • B. Jiang, Hua Guo
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 28 October 2015
TLDR
It is shown that the site-specific reactivity is largely controlled by the topography of the PES instead of the barrier height alone, underscoring the importance of multidimensional dynamics. Expand
Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2.
TLDR
Three-dimensional potential energy surfaces for the two lowest singlet and triplet states of SO2 have been determined at the Davidson corrected internally contracted multi-reference configuration interaction level with the augmented correlation-consistent polarized triple-zeta basis set (icMRCI+Q∕AVTZ). Expand
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