“…CONCLUSION: Borrowing from quantum mechanics, we reveal non-locality as a real entity in the spine. …”
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“…This work is focused on mechanistic studies of the transfer of an adenylyl group (Adenoside-5′-monophosfate) from adenosine 5′-triphosphate (ATP) to a OH-4′ hydroxyl group of an antibiotic. Using hybrid quantum mechanics/molecular mechanics (QM/MM) techniques, we study the substrate and base-assisted mechanisms of the inactivation process of kanamycin A (KAN) catalyzed by 4′-O-Nucleotidyltransferase [ANT(4′)], an active enzyme against almost all aminoglycoside antibiotics. …”
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“…We calculate the differential cross sections for Compton scattering of photons described by HG wave function in the framework of relativistic quantum mechanics. The results indicate that it is possible to identify the HG wave photon and its quantum numbers n(x) and n(y) and by measuring the azimuthal angle dependence of differential cross section or the energy spectra of the scattered photon as a function of the azimuthal angle.…”
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“…Molecular Docking, Molecular Dynamics and QM/MM (quantum-mechanics/molecular-mechanics) are techniques used to investigate the molecular interactions between ligands and proteins.…”
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“…The key features of quantum mechanics are vividly illustrated by the Young-Feynman two-slit thought experiment, whose second part discusses the recording of an electron distribution with one of the two slits partially or totally closed by an aperture. …”
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“…Further, computations using density functional theory and quantum mechanics/molecular mechanics approaches are performed, and comparisons of the computed energetics with the data from the models are reported. …”
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“…The Schrödinger equation is a fundamental equation to describe the wave function of a quantum-mechanical system. The similar forms between the Schrödinger equation and the paraxial wave equation allow a paradigm shift from the quantum mechanics to classical fields, opening up a plethora of interesting phenomena including the optical super-oscillatory behavior. …”
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“…Although quantum computers are predicted to have many commercial applications, less attention has been given to their potential for resolving foundational issues in quantum mechanics. Here we focus on quantum computers’ utility for the Consistent Histories formalism, which has previously been employed to study quantum cosmology, quantum paradoxes, and the quantum-to-classical transition. …”
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“…Finally, the delocalization of spin density was determined with quantum mechanics/molecular mechanics calculations (QM/MM), further supporting the contribution of Glu250 to VA oxidation at Trp171.…”
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“…In contrast, the interaction with the side‐chain amide did not influence affinity. Quantum mechanics calculations were used to analyze the relative contributions of these interactions to the binding energies. …”
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“…Here we present a deep learning framework for the prediction of the quantum mechanical wavefunction in a local basis of atomic orbitals from which all other ground-state properties can be derived. …”
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“…Finally, we employ quantum mechanics/molecular mechanics MD simulations to show that the opening of the EL decreases the Zn(II) affinity of the protein. …”
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“…A fundamental remaining open question is whether the laws of quantum mechanics and thermodynamics allow the existence of a coherence distillation machine, i.e., a machine that, by possibly consuming work, obtains pure coherent states from mixed states, at a nonzero rate. …”
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“…The physics of the topological state of matter is the second revolution in quantum mechanics. We study the effect of interactions on the topological quantum phase transition and the quantum Berezinskii-Kosterlitz-Thouless (QBKT) transition in topological state of a quantum many-body condensed matter system. …”
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“…The well agreement of experimental results with the quantum mechanics calculations suggests a prospective strategy of UV initiation for polar-molecule-grafting modification in the development of high-voltage DC cable materials.…”
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“…Molecular dynamics simulations revealed that water coordination is disrupted in all variants tested. Quantum mechanics calculations indicate that Asn305 is most likely a (transient) proton acceptor for the final deprotonation step. …”
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“…These contradistinctive predictions suggest that a relativistic electron beam experiment with spin-polarized electrons could for the first time answer a long-standing fundamental question, i.e., what are the proper relativistic observables, raised from the beginning of relativistic quantum mechanics following the discovery of the Dirac equation.…”
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“…In this context, Molecular Dynamics (MD) and Quantum Mechanics (QM) based approaches along with NMR investigation helped to rationalize the observed structure activity relationship (SAR). …”
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“…In the current study, we apply EPR experiments together with hybrid quantum mechanics–molecular mechanics molecular dynamics simulations using a recently developed semiempirical density functional theory approach, to better understand the effect of Atox1’s conformational states on copper coordination. …”
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“…The pillars of contemporary theoretical physics are classical mechanics, Maxwell electromagnetism, relativity, quantum mechanics, and Boltzmann–Gibbs (BG) statistical mechanics –including its connection with thermodynamics. …”
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