Using theory and simulations, we carried out a first systematic characterization of DNA unzipping via nanopore translocation. Starting from partially unzipped states, we found three dynamical regimes depending on the applied force f: (i) heterogeneous DNA retraction and rezipping (f<17 pN), (ii) normal (17 pN
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http://dx.doi.org/10.1103/PhysRevLett.130.048101 | DOI Listing |
J Am Chem Soc
January 2025
Department of Metallurgical and Materials Enginerring, Colorado School of Mines, Golden, Colorado 80401, United States.
The sizes of the basins of attraction on the potential energy surface are helpful indicators in determining the experimental synthesizability of metastable phases. In principle, these basins can be controlled with changes in thermodynamic conditions such as composition, pressure, and surface energy. Herein, we use random structure sampling to computationally study how alloying smoothly perturbs basin of attraction sizes.
View Article and Find Full Text PDFJ Chem Phys
January 2025
School of Chemistry, Beihang University, Beijing 100191, China.
Dynamic density functional theory (DDFT) is a fruitful approach for modeling polymer dynamics, benefiting from its multiscale and hybrid nature. However, the Onsager coefficient, the only free parameter in DDFT, is primarily derived empirically, limiting the accuracy and broad application of DDFT. Herein, we propose a machine learning-based, bottom-up workflow to directly extract the Onsager coefficient from molecular simulations, circumventing partly heuristic assumptions in traditional approaches.
View Article and Find Full Text PDFBiology (Basel)
December 2024
Ryukyu Perimeter Institute, 321-16 Biimata, Nago City 905-0005, Okinawa, Japan.
With the use of matter (carbon dioxide, nutrients, and water) and solar energy, phytoplankton produce oxygen and carbohydrates, which are transported to predators through the oceanic food web hierarchy. From the viewpoint of irreversible processes of non-equilibrium thermodynamics, oceanic photosynthesis gives a mechanistic picture of living things characterized by double sets of self-organizations supported by flows of energy and entropy discarded into the ocean environment. This produces biological, ocean circulation, and climate interactions.
View Article and Find Full Text PDFJ Mol Evol
January 2025
Institute for Computational Physics, University of Stuttgart, Allmandring 3, 70569, Stuttgart, Germany.
Phys Rev Lett
December 2024
Joint Center for Quantum Information and Computer Science, NIST and University of Maryland, College Park, Maryland 20742, USA.
A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics.
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