Results 31 to 40 of about 1,381,598 (313)
Automated Assessment of Binding Affinity via Alchemical Free Energy Calculations
, 2020 Free energy calculations have seen increased usage in structure-based drug design. Despite the rising interest, automation of the complex calculations and subsequent analysis of their results are still hampered by the restricted choice of available tools.
Antonia S. J. S., Mey +5 more
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, 2023 This study presents a novel method for constructing free-energy profiles and steady-state distributions from either equilibrium or non-equilibrium trajectories along a defined reaction coordinate.
Akwasi Nana Prempeh, Ansah-Antwi +3 more
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Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium
, 2021 In heterogeneous catalysis, free energy profiles of reactions govern the mechanisms, rates, and equilibria. Energetics are conventionally computed using the harmonic approximation (HA), which requires determination of critical states a priori.
Aayush, Singh +6 more
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Free-Energy-Based Gene Mutation Detection Using LNA Probes
, 2019 We have developed a label-free approach for direct detection of gene mutations using free-energy values that are derived from single-molecule force spectroscopy (SMFS)-based nucleic acid unbinding experiments.
Siddhartha Banerjee (1902061) +2 more
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Journal of Lipid Research, 2012 The translocation of lipids across membranes (flip-flop) is an important biological process. Slow exchange on a physiological timescale allows the creation of asymmetric distributions of lipids across cellular membranes.
W. F. Drew Bennett, D. Peter Tieleman
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The European Physical Journal B, 2001 15 pages, latex, no ...
Brézin, E., de Dominicis, Cirano
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Cluster expansion for the description of condensed state: crystalline cell approach
Condensed Matter Physics, 2018 A well-known cluster expansion, which leads to virial expansion for the free energy of low density systems, is modified in such a way that it becomes applicable to the description of condensed state of matter.
G.S. Bokun, M.F. Holovko
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Harnessing the Bethe free energy
Random Structures & Algorithms, 2016 ABSTRACTA wide class of problems in combinatorics, computer science and physics can be described along the following lines. There are a large number of variables ranging over a finite domain that interact through constraints that each bind a few variables and either encourage or discourage certain value combinations.
Bapst, Victor, Coja-Oghlan, Amin
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Free Energy, Value, and Attractors
Computational and Mathematical Methods in Medicine, 2012 It has been suggested recently that action and perception can be understood as minimising the free energy of sensory samples. This ensures that agents sample the environment to maximise the evidence for their model of the world, such that exchanges with the environment are predictable and adaptive.
Karl J. Friston, Ping Ao
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GiFE: A Molecular-Size Agnostic and Understandable Gibbs Free Energy Function
, 2023 A fully defined and molecular-size agnostic Gibb’s free energy function that uses strictly structural parameters as input would permit real-time energetics determination and optimization of molecules heretofore intractable at ab initio levels.
Victor, Batista, Jessica, Freeze
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