In this work, the long-range interaction between the pairs of nucleotides situated on the opposite ends of a double broken DNA helix have been studied theoretically. The long-range energy was considered as a sum of electrodynamics Van der Waals and electrostatic Coulomb interactions. The most important region for the problem under consideration is about 5-15 A between the nucleotides. The calculations of the energy of long-range interaction have shown that during the interaction between the pairs CG-CG, there is a potential repulsive barrier with the amplitude of about 4 kT at the distance of 7-9 A, and during the interaction between the pairs TA-TA, there is a potential repulsive barrier with the amplitude of about 1.5 kT at the same distance, which can prevent DNA from enzyme selfrepairing after a double DNA break. This barrier vanishes as the pH of intracellular medium increases. The remainder pairs of nucleotides do not have such barrier, and there is always an attraction like interaction.
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http://dx.doi.org/10.1016/s0302-4598(99)00033-1 | DOI Listing |
Nature
January 2025
Department of Physics, Durham University, Durham, United Kingdom.
Realizing quantum control and entanglement of particles is crucial for advancing both quantum technologies and fundamental science. Substantial developments in this domain have been achieved in a variety of systems. In this context, ultracold polar molecules offer new and unique opportunities because of their more complex internal structure associated with vibration and rotation, coupled with the existence of long-range interactions.
View Article and Find Full Text PDFComput Methods Programs Biomed
January 2025
Guizhou Province International Science and Technology Cooperation Base for Precision Imaging Diagnosis and Treatment, Key Laboratory of Advanced Medical Imaging and Intelligent Computing of Guizhou Province, Department of Radiology, Guizhou Provincial People's Hospital, Guizhou 550002, China. Electronic address:
Background And Objective: Accurate segmentation of the prostate region in magnetic resonance imaging (MRI) is crucial for prostate-related diagnoses. Recent studies have incorporated Transformers into prostate region segmentation to better capture long-range global feature representations. However, due to the computational complexity of Transformers, these studies have been limited to processing single slices.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS J7-10, Richland, Washington 99352, USA.
We report the values of the collision integrals, needed for the calculation of the macroscopic transport properties such as viscosity (η) and diffusion coefficient (D) of gases within the Chapman-Enskog kinetic gas theory, for a generalized Lennard-Jones potential (gLJ), a more general potential with an adjustable long range 1/r dependence that can describe a wide range of intermolecular interactions.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
We present the theory and implementation of a fully variational wave function-density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model as the multiconfigurational self-consistent on-top pair-density functional theory (MC-srPDFT) model. We have previously shown how the multiconfigurational short-range DFT (MC-srDFT) hybrid model can describe many multiconfigurational cases of any spin symmetry and also state-specific calculations on excited states [Hedegård et al.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Université Paris-Saclay, UVSQ, CNRS, GEMaC, 45 Avenue des Etats Unis, 78035 Versailles, France.
Among the large family of spin-crossover (SCO) solids, recent investigations focused on polynuclear SCO materials, whose specific molecular configurations allow the presence of multi-step transitions and elastic frustration. In this contribution, we develop the first elastic modeling of thermal and dynamical properties of trinuclear SCO solids. For that, we study a finite SCO open chain constituted of successive elastically coupled trinuclear (A=B=C) blocks, in which each site (A, B, and C) may occupy two electronic configurations, namely, low-spin (LS) and high-spin (HS) states, accompanied with structural changes.
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