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Attosecond Rescattering of Laser-Assisted Electron-Proton Collision in Coulomb Potential.
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Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia.
This study investigates the motion of an electron in a Coulomb potential driven by an intense linearly polarized XUV laser pulse analyzed using Gordon-Volkov wave functions. The wave function is decomposed into spherical partial waves to model the scattered electron wave packet after the recollision with a proton. This interaction triggers high harmonic generation, producing coherent X-ray pulses with frequencies that are integer multiples of the XUV field.
View Article and Find Full Text PDFThe nature of halogen bonding: insights from interacting quantum atoms and source function studies.
IUCrJ
March 2025
Department of Chemistry, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy.
A detailed study of the X...
View Article and Find Full Text PDFCalprotectin's Protein Structure Shields Ni-N(His) Bonds from Competing Agents.
J Phys Chem Lett
January 2025
State Key Laboratory of Coordination Chemistry, Chemistry and Biomedicine Innovation Center (ChemBIC), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210023, China.
The Ni-N(His) coordination bond, formed between the nickel ion and histidine residues, is essential for recombinant protein purification, especially in Ni-NTA-based systems for selectively binding polyhistidine-tagged (Histag) proteins. While previous studies have explored its bond strength in a synthetic Ni-NTA-Histag system, the influence of the surrounding protein structure remains less understood. In this study, we used atomic force microscopy-based single-molecule force spectroscopy (AFM-SMFS) to quantify the Ni-N(His) bond strength in calprotectin, a biologically relevant protein system.
View Article and Find Full Text PDFTuning the lanthanide binding tags for preferential actinide chelation: an all atom molecular dynamics study.
Phys Chem Chem Phys
January 2025
Chemistry Division, Bhabha Atomic Research Centre, Mumbai, 400085, India.
The present study focuses on designing mutant peptides derived from the lanthanide binding tag (LBT) to enhance selectivity for trivalent actinide (An) ions over lanthanide (Ln) metal ions (M). The LBT is a short peptide consisting of only 17 amino acids, and is known for its high affinity towards Ln. LBT was modified by substituting hard-donor ligands like asparagine (ASN or N) and aspartic acid (ASP or D) with softer ligand cysteine (CYS or C) to create four mutant peptides: M-LBT (wild-type), M-N103C, M-D105C, and M-N103C-D105C.
View Article and Find Full Text PDFExtending Badger's rule. I. The relationship between energy and structure in hydrogen bonds.
J Chem Phys
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Department of Chemistry, University of Washington, Seattle, Washington 98185, USA.
We derive a new expression for the strength of a hydrogen bond (VHB) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (ΔrHB) and the intermolecular coordinates R (separation between the heavy atoms) and θ (deviation of the hydrogen bond from linearity). The expression includes components describing the covalent D-H bond of the hydrogen bond donor via a Morse potential, the Pauli repulsion, and electrostatic interactions between the constituent fragments using a linear expansion of their dipole moment and a quadratic expansion of their polarizability tensor. We fitted the parameters of the model using ab initio electronic structure results for six hydrogen bonded dimers, namely, NH3-NH3, H2O-H2O, HF-HF, H2O-NH3, HF-H2O, and HF-NH3, and validated its performance for extended parts of their potential energy surfaces, resulting in a mean absolute error ranging from 0.
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