“…In this article, we address the deacylation of the OXA-24/avibactam complex by molecular dynamics simulations and hybrid quantum mechanics/molecular mechanics computations. The study supplies mechanistic details not available so far, namely, topology of the potential energy surfaces, characterization of transition states and intermediates, and calculation of the respective activation barriers. …”
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“…In all cases, the algebraic transformations of quantum-mechanical supersymmetry were conceived in the space realm. …”
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“…The cleavage mechanism of severe acute respiratory syndrome (SARS) coronavirus main proteinase (M(pro) or 3CL(pro)) for the octapeptide AVLQSGFR is studied using molecular mechanics (MM) and quantum mechanics (QM). The catalytic dyad His-41 and Cys-145 in the active pocket between domain I and II seem to polarize the π-electron density of the peptide bond between Gln and Ser in the octapeptide, leading to an increase of positive charge on C(CO) of Gln and negative charge on N(NH) of Ser. …”
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“…With a k(cat)/K(m) = (2.6 ± 1.6) × 10(7) M(−1)min(−1), GG1 fulfills the required condition of potential catalytic bioscavengers. quantum mechanics/molecular mechanics (QM/MM) and molecular docking indicate that Probe IV does not interact significantly with the selected phosphotriesterases. …”
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“…The impact of the dispersion and electron correlation effects on describing quantum mechanics/molecular mechanics (QM/MM) interactions in QM/MM molecular dynamics (MD) simulations was explored by performing a series of up to 2 ns QM/MM MD simulations on the B states of the myoglobin–carbon monoxide (MbCO) system. …”
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“…The distribution of the distances of the water oxygen from the nucleobase plane peaks at 3.5 Å for A, G and C, and approximately at 3.1–3.2 Å for U. Quantum mechanics (QM) calculations confirm, as expected, that the optimal energy is reached at a shorter distance for the lp–π interaction as compared to the OH–π one (3.0 versus 3.5 Å). …”
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“…A general formulation of the WPEI complementarity can not only shed new light on fundamental problems in quantum mechanics, but can also have a wide range of experimental and practical applications in quantum-mechanical settings. …”
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“…Recently, Ren et al. reported that the harmonic maps with potential introduced by Duan, named extended harmonic mapping (EHM), connect the equations of general relativity, chaos and quantum mechanics via a universal geodesic equation. The equation, expressed as Euler–Lagrange equations on the Riemannian manifold, was obtained from the principle of least action. …”
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“…We combine machine learning, thermodynamic modeling, and quantum mechanics to predict the composition of unweathered gasoline samples starting from weathered ones. …”
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“…This shows that the learning dynamics of a neural network can indeed exhibit approximate behaviors that were described by both quantum mechanics and general relativity. We also discuss a possibility that the two descriptions are holographic duals of each other.…”
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“…However, just as the development of computer technology helped to drive the Technology Revolution, a new quantum image algorithm on constrained least squares filtering computation was proposed from quantum mechanics, quantum information, and extremely powerful computer. …”
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“…We present a combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics–statistical approach for the interpretation of nuclear magnetic resonance (NMR) chemical shift patterns in phycocyanobilin (PCB). …”
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“…The Einstein-Podolsky-Rosen (EPR) paradox plays a fundamental role in our understanding of quantum mechanics, and is associated with the possibility of predicting the results of non-commuting measurements with a precision that seems to violate the uncertainty principle. …”
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“…The foundations of quantum mechanics and the cosmological mysteries of dark energy, dark matter, and normal matter non-dogmatically explained may be accessible to individuals other than those immersed in mathematical formulas. …”
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“…Interactions are computed by quantum mechanics and by classical force field. Molecular interactions are characterized in terms of hydrogen bonds and orientations. …”
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“…In addition, we obtained a structural model of the substrate 6-HPON-bound Kdh through molecular docking, and performed molecular dynamics (MD) and quantum mechanics/molecular mechanics (QM/MM) calculations to unveil the catalytic mechanism of Kdh. …”
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“…However, the complex interplay of the dynamical and optoelectronic properties in MHPs requires the simultaneous modeling of electrons and ions in relatively large systems, which entails a high computational cost, sometimes not affordable by the standard quantum mechanics methods, such as density functional theory (DFT). …”
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“…The present formulation is an extension of quantum mechanics that recovers the exact results of QED for the zero- and infinite-coupling limit and the infinite-frequency as well as the homogeneous limit, and we can constructively increase its accuracy. …”
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“…Controlled generation and detection of quantum entanglement between spatially separated particles constitute an essential prerequisite both for testing the foundations of quantum mechanics and for realizing future quantum technologies. …”
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“…Quantum random number generator (QRNG) relies on the intrinsic randomness of quantum mechanics to produce true random numbers which are important in information processing tasks. …”
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