Dynamics of magnetoliposomes binding to the tumor cells and the efficiency of their recognition for targeted drug delivery is largely determined by physical interaction. In this paper we assess the strength of magnetic dipole interaction that occurs between endogenous magnetic nanoparticles in tumor cells and exogenous magnetic nanoparticles as a component of magnetoliposomes, and compare it with the forces of specific binding of the antigen-antibody complex. To assess the strength of magnetic dipole interaction the model of chains of identical particles was used, and an order of magnitude, 9(-10) N, was obtained. Thus, the indicated force has an order of magnitude close to the forces of specific binding, and even more. The force of magnetic dipole interaction between a magnetically marked dosage form and tumor cells is virtually the additional specific binding force--"passive targeting" for targeted drug delivery in consequence of the fact that tumor cells tend to contain the number of biogenic nanoparticles of magnetite (Fe3O4) by an order of magnitude greater than normal.
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Soft Matter
January 2025
Department of Physics, Kyoto University, Kyoto 606-8502, Japan.
This study explores the influence of charge distribution and molecular shape on the stability of ferroelectric nematic liquid crystalline phases through atomistic simulations of DIO molecules. We demonstrate the role of dipole-dipole interactions and molecular shape in achieving polar ordering by simulating charged and chargeless topologies, and analysing positional and orientational pair-distribution functions. The charged DIO molecules exhibit head-to-tail and side-by-side parallel alignments conducive to long-range polar order, whereas the chargeless molecules show no polar ordering.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Earth and Environmental Science, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6243, USA.
The detection of HC(S)CN in TMC-1 suggests that HC(S)NC may also exist. To aid in its possible detection, HC(S)NC and its deuterated isotopologue DC(S)NC were investigated via high-level ab initio methods, specifically CCSD(T) and CCSD(T)-F12. By utilizing multidimensional potential energy surfaces derived from explicitly correlated coupled-cluster calculations, we analyzed their geometrical parameters, vibrational frequencies, rotational constants, and a comprehensive set of spectroscopic constants generated via the vibrational second-order perturbation theory, vibrational self-consistent field, and vibrational configuration interaction theory(VCI) approaches.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing 211816, China.
Metal-nonaqueous solution interfaces, a key to many electrochemical technologies, including lithium metal batteries, are much less understood than their aqueous counterparts. Herein, on several metal-nonaqueous solution interfaces, we observe capacitances that are 2 orders of magnitude lower than the usual double-layer capacitance. Combining electrochemical impedance spectroscopy, atomic force microscopy, and physical modeling, we ascribe the ultralow capacitance to an interfacial layer of 10-100 nm above the metal surface.
View Article and Find Full Text PDFChemistry
January 2025
Institute of Chemistry Chinese Academy of Sciences, Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organi, Zhongguancun North First Street 2, 100190, Beijing, CHINA.
The discrete π- stacks of specific lengths and orientation is crucial for understanding the impact of intermolecular interactions on optical or electronic properties of nanographdiynes. We designed and synthesized nanographdiynes modified with bulky rotatable asymmetric substituents. The peripheral substituents with different push-pull electronic properties can induce molecular dipoles perpendicular to nanoGDY π surface with different orientation.
View Article and Find Full Text PDFJ Chem Phys
January 2025
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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