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Enhanced two-temperature model and its application in comprehensive analysis of femtosecond laser melting of gold, copper and their alloys.
Phys Chem Chem Phys
January 2025
Theoretical Physics Section, Bhabha Atomic Research Centre, Mumbai-400085, India.
Extensive research on ultrashort laser-induced melting of noble metals like Au, Ag and Cu is available. However, studies on laser energy deposition and thermal damage of their alloys, which are currently attracting interest for energy harvesting and storage devices, are limited. This study investigates the melting damage threshold (DT) of three intermetallic alloys of Au and Cu (AuCu, AuCu and AuCu) subjected to single-pulse femtosecond laser irradiation, comparing them with their constituent metals.
View Article and Find Full Text PDFHow Binding Site Flexibility Promotes RNA Scanning by TbRGG2 RRM: A Molecular Dynamics Simulation Study.
J Chem Inf Model
January 2025
Institute of Biophysics of the Czech Academy of Sciences, Kralovopolska 135, 612 00 Brno, Czech Republic.
RNA recognition motifs (RRMs) are a key class of proteins that primarily bind single-stranded RNAs. In this study, we applied standard atomistic molecular dynamics simulations to obtain insights into the intricate binding dynamics between uridine-rich RNAs and TbRGG2 RRM using the recently developed OL3-Stafix AMBER force field, which improves the description of single-stranded RNA molecules. Complementing structural experiments that unveil a primary binding mode with a single uridine bound, our simulations uncover two supplementary binding modes in which adjacent nucleotides encroach upon the binding pocket.
View Article and Find Full Text PDFToward Grid-Based Models for Molecular Association.
J Chem Theory Comput
January 2025
Department of Biology, Chemistry and Pharmacy, Freie Universität Berlin, Arnimallee 22, 14195 Berlin, Germany.
This paper presents a grid-based approach to model molecular association processes as an alternative to sampling-based Markov models. Our method discretizes the six-dimensional space of relative translation and orientation into grid cells. By discretizing the Fokker-Planck operator governing the system dynamics via the square-root approximation, we derive analytical expressions for the transition rate constants between grid cells.
View Article and Find Full Text PDFFollicular porokeratosis (FPK) is a rare subtype of porokeratosis. Follicular porokeratosis mainly occurs in men and may be localized or diffuse. Involvement of the scalp is rarely reported, and we found only one case of alopecia due to scalp FPK.
View Article and Find Full Text PDFMechanisms controlling spatial variability of geogenic ammonium in coastal aquifers: Insights from Holocene sedimentary evolution.
Water Res
January 2025
Key Laboratory of Groundwater Quality and Health (China University of Geosciences), Ministry of Education, Wuhan 430078, China; State Environmental Protection Key Laboratory of Source Apportionment and Control of Aquatic Pollution, School of Environmental Studies, Wuhan 430078, China.
The contamination of groundwater with geogenic ammonium (NH) across various geological backgrounds has garnered significant attention, particularly in coastal aquifer systems. However, there remains a gap in our understanding of the mechanisms governing the spatial variability of NH in coastal groundwater at a macroscopic scale. In this study, we collected the sediment samples from two boreholes corresponding to high-NH-N and low-NH-N groundwater.
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