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How To Correct Erroneous Symmetry-Breaking in Coarse-Grained Constant-pH Simulations.
J Chem Theory Comput
January 2025
Institute for Computational Physics, University of Stuttgart, Allmandring 3, Stuttgart 70569, Germany.
The constant-pH Monte Carlo method is a popular algorithm to study acid-base equilibria in coarse-grained simulations of charge regulating soft matter systems including weak polyelectrolytes and proteins. However, the method suffers from systematic errors in simulations with explicit ions, which lead to a symmetry-breaking between chemically equivalent implementations of the acid-base equilibrium. Here, we show that this artifact of the algorithm can be corrected a-posteriori by simply shifting the pH-scale.
View Article and Find Full Text PDFWe propose and demonstrate integrated photonic crystal (PhC) beam splitters based on X-cut thin film lithium niobate (TFLN). Its working principle is based on bandgap guidance and total reflection in the PhC slab. We designed two structures: one features a triangular lattice, while the other exhibits a tetragonal lattice.
View Article and Find Full Text PDFOptical nonreciprocal devices are critical components in integrated photonic systems and scalable quantum technologies. We propose an all-optical approach to achieve integrated optical nonreciprocity utilizing a moving index grating. The grating is generated in a nonlinear optical waveguide through the Kerr effect by driving the waveguide with two counter-propagating pump fields of slightly different frequencies.
View Article and Find Full Text PDFWhite noise's effect on premature infants' physiological parameters during peripheral intravenous catheter insertion.
BMC Pediatr
January 2025
Faculty of Nursing, Yasouj University of Medical Sciences, Kohkiloyeh and Boyer-Ahmad, Yasuj, Iran.
Background: Early and continuous exposure to painful stimuli in premature infants leads to short-and long-term complications. Listening to white noise is an accessible and inexpensive non-invasive method that can be used as a safe nursing intervention in hospitals. This study aimed to assess white noise's effect on premature Infants' physiological parameters during peripheral intravenous catheter insertion.
View Article and Find Full Text PDFEnantioselective synthesis of 2-substituted bicyclo[1.1.1]pentanes via sequential asymmetric imine addition of bicyclo[1.1.0]butanes and skeletal editing.
Nat Chem
January 2025
Shenzhen Grubbs Institute, Department of Chemistry, Southern University of Science and Technology, Shenzhen, China.
The substitution of an aromatic ring with a C(sp)-rich bicyclic hydrocarbon, known as bioisosteric replacement, plays a crucial role in modern drug discovery. Substituted bicyclo[1.1.
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