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  1. 2581
    “…We investigate several mechanisms of covalent modification of C481 in BTK by ibrutinib using combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics reaction simulations. …”
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    Mechanism of covalent binding of ibrutinib to Bruton's tyrosine kinase revealed by QM/MM calculations
  2. 2582
    “…Here, we have used hybrid quantum mechanics/molecular mechanics (QM/MM) and molecular dynamics (MD) simulations to explore the mechanism of the reaction involving FosB and FOF. …”
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    QM/MM Study of the Fosfomycin Resistance Mechanism Involving FosB Enzyme
  3. 2583
    “…We present a new quantum-memory-assisted entropic uncertainty relation for multipartite systems which shows the uncertainty principle of quantum mechanics. Notably, our results recover some well-known entropic uncertainty relations for two arbitrary incompatible observables that demonstrate the uncertainties about the results of two measurements. …”
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    Multipartite uncertainty relation with quantum memory
  4. 2584
    por Sun, Yu R, Hu, Shui-Ming
    Publicado 2020
    “…Helium is a prototype three-body system and has long been a model system for developing quantum mechanics theory and computational methods. The fine-structure splitting in the 2(3)P state of helium is considered to be the most suitable for determining the fine-structure constant α in atoms. …”
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    Precision spectroscopy of atomic helium
  5. 2585
    por Kuypers, Samuel, Deutsch, David
    Publicado 2021
    “…The notion of relative states first appeared in Everett (Everett 1973 In The many worlds interpretation of quantum mechanics (eds BS DeWitt, N Graham)). We are proposing a formalism for relative states that is more detailed and more illuminating than Everett's.) …”
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    Everettian relative states in the Heisenberg picture
  6. 2586
    “…Beyond that, it is able to describe implicit and explicit molecular environments, operating as a polarizable continuum model for solvation or in a quantum mechanics/molecular mechanics setup. We employ FieldSchNet to study the influence of solvent effects on molecular spectra and a Claisen rearrangement reaction. …”
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    Machine learning of solvent effects on molecular spectra and reactions
  7. 2587
    por Li, Chenghan, Voth, Gregory A.
    Publicado 2021
    “…[Image: see text] Ab initio molecular dynamics (AIMD) and quantum mechanics/molecular mechanics (QM/MM) methods are powerful tools for studying proton solvation, transfer, and transport processes in various environments. …”
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    Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
  8. 2588
    “…Here, we investigate the current state of the art of coupled cluster modeling of nitrogen K-edge X-ray absorption of aqueous ammonia and ammonium based on quantum mechanics/molecular mechanics, where both the level of coupled cluster calculations and polarizable embedding are scrutinized. …”
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    Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods
  9. 2589
    por Kupczynski, Marian
    Publicado 2021
    “…Bell inequalities are used to certify entanglement; thus, it is important to understand why and how they are violated. Quantum mechanics and behavioural sciences teach us that random variables ‘measuring’ the same content (the answer to the same Yes or No question) may vary, if ‘measured’ jointly with other random variables. …”
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    Contextuality-by-Default Description of Bell Tests: Contextuality as the Rule and Not as an Exception
  10. 2590
    “…Using the single recognition particle (SRP)–RNA complexes as a case of study, we combined molecular dynamics (MD) and quantum mechanics (QM) calculations to shed light on the structural influence of phosphate–G anion−π interactions and hydrogen bonds (HBs) involving K(+)/Mg(2+) water clusters. …”
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    Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study
  11. 2591
    “…This yet unanswered question is as pertinent today as it was at the dawn of quantum mechanics. This article presents a cross section of current perspectives on the interpretation, computational modelling, and numerical investigation of tunnelling processes in attosecond physics as debated in the Quantum Battles in Attoscience virtual workshop 2020. …”
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    Quantum battles in attoscience: tunnelling
  12. 2592
    “…Here, we combine quantum-mechanics and atomistic free-energy calculations to achieve an improved parametrization of the ligand torsion angles with respect to the state-of-the-art force fields in the paradigmatic molecular binding system benzamidine/trypsin. …”
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    Improving Small-Molecule Force Field Parameters in Ligand Binding Studies
  13. 2593
    por Akhmeteli, Andrey
    Publicado 2022
    “…While it is not clear if this is a correct description of the reality, it can become a basis of an interesting model or useful picture of quantum mechanics.…”
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    Plasma-like Description for Elementary and Composite Quantum Particles
  14. 2594
    por Saito, Toru, Takano, Yu
    Publicado 2022
    “…In the present study, we report quatum mechanics-only (QM-only) and quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) calculations on urease that mainly investigate the binding mode of urea and the mechanism of the urease-catalyzed hydrolysis reaction. …”
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    QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease
  15. 2595
    “…We combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). …”
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    Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
  16. 2596
    “…These results strongly prove the advantages of quantum mechanics in machine learning and communication complexity.…”
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    Experimental Quantum Advantage with Quantum Coupon Collector
  17. 2597
    “…[Image: see text] Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have advanced the field of computational chemistry tremendously. …”
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    BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations
  18. 2598
    “…Einstein–Podolsky–Rosen (EPR) steering gives evidence for the phenomenon called “spooky action at a distance” in quantum mechanics, and provides a useful resource for the implementation of quantum information tasks. …”
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    EPR steering of polar molecules in pendular states and their dynamics under intrinsic decoherence
  19. 2599
    “…Quantum coherence, an essential feature of quantum mechanics allowing quantum superposition of states, is a resource for quantum information processing. …”
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    Activation of indistinguishability-based quantum coherence for enhanced metrological applications with particle statistics imprint
  20. 2600
    por Moshayedi, Nima
    Publicado 2022
    “…Moreover, for the symplectic case of the Poisson Sigma Model with cotangent target, the globalized trace reduces to a symplectic construction which was presented by Grady, Li and Li for 1-dimensional Chern–Simons theory (topological quantum mechanics). In addition, the connection between this formula and the Nest–Tsygan theorem and the Tamarkin–Tsygan theorem is explained.…”
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    On Globalized Traces for the Poisson Sigma Model
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