Structural energetics is a method for calculating the energetics of protein folding and binding reactions as a function of temperature. This approach allows measured energetics to be interpreted with regards to the protein structure and the prediction of energetics from known structures. Recent advances include improvements in the parameterization of enthalpy, entropy and heat capacity terms and new applications, especially with regards to understanding dynamic properties of proteins and how these are affected by ligand binding.
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A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3.
J Chem Phys
January 2025
Department of Chemistry and Biochemistry, University of Texas at El Paso, El Paso, Texas 79968, USA.
This study investigates the impact of structural isomerism on the excited state lifetime and redox energetics of heteroleptic [Ir(ppy)2(bpy)]+ and homoleptic Ir(ppy)3 photoredox catalysts using ground-state and time-dependent density functional theory methods. While the ground- and excited-state reduction potentials differ only slightly among the isomers of these complexes, our findings reveal significant variations in the radiative and non-radiative decay rates of the reactivity-controlling triplet 3MLCT states of these closely related species. The observed differences in radiative decay rates could be traced back to variations in the transition dipole moment, vertical energy gaps, and spin-orbit coupling of the isomers.
View Article and Find Full Text PDFStructure of Hydrothermally Stable Acid Sites and their Catalytic Role in P-Modified ZSM-5 Zeolite Revealed by Solid-State NMR Spectroscopy.
Inorg Chem
January 2025
State Key Laboratory of Molecular & Process Engineering, SINOPEC Research Institute of Petroleum Processing, Beijing 100083, China.
The ZSM-5 zeolite is the key active component in high-severity fluid catalytic cracking (FCC) catalysts and is routinely activated by phosphorus compounds in industrial production. To date, however, the detailed structure and function of the introduced phosphorus still remain ambiguous, which hampers the rational design of highly efficient catalysts. In this work, using advanced solid-state NMR techniques, we have quantitatively identified a total of seven types of P-containing complexes in P-modified ZSM-5 zeolite and clearly revealed their structure, location, and catalytic role.
View Article and Find Full Text PDFElectronic and magnetic properties of GeP monolayer modulated by Ge vacancies and doping with Mn and Fe transition metals.
RSC Adv
January 2025
Institute of Theoretical and Applied Research, Duy Tan University Ha Noi 100000 Vietnam
In this work, Ge vacancies and doping with transition metals (Mn and Fe) are proposed to modulate the electronic and magnetic properties of GeP monolayers. A pristine GeP monolayer is a non-magnetic two-dimensional (2D) material, exhibiting indirect gap semiconductor behavior with an energy gap of 1.34(2.
View Article and Find Full Text PDFDegenerated vision, altered lipid metabolism, and expanded chemoreceptor repertoires enable Lindaspio polybranchiata to thrive in deep-sea cold seeps.
BMC Biol
January 2025
CAS Key Laboratory of Marine Ecology and Environmental Sciences, and Center of Deep Sea Research, Institute of Oceanology, Chinese Academy of Sciences, Qingdao, 266071, China.
Background: Lindaspio polybranchiata, a member of the Spionidae family, has been reported at the Lingshui Cold Seep, where it formed a dense population around this nascent methane vent. We sequenced and assembled the genome of L. polybranchiata and performed comparative genomic analyses to investigate the genetic basis of adaptation to the deep sea.
View Article and Find Full Text PDFAnisotropic Shock Response of 3,4-Dinitropyrazole Revealed by First-Principles Calculations.
J Phys Chem A
January 2025
School of Environment and Safety Engineering, North University of China, Taiyuan, Shanxi 030051, China.
DNP (3,4-dinitropyrazole) has attracted much interest due to its promising melting characteristics and high detonation performances, such as low melting point, high density, high detonation velocity, and low sensitivity. In this work, first-principles molecular dynamics (MD) simulations were performed to investigate the anisotropic shock response of DNP in conjunction with the multiscale shock technique (MSST). The initial decomposition mechanism was revealed through the evolution of the chemical reaction and product analysis.
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