“…Among the four selected Au(III) cyclometalated compounds, the [Au(C(CO)N)Cl(2)] complex featuring the 2‐benzoylpyridine (C(CO)N) scaffold was identified as the most prone to reductive elimination and Cys arylation in buffered aqueous solution (pH 7.4) at 37 °C by high‐resolution LC electrospray ionization mass spectrometry. DFT and quantum mechanics/molecular mechanics (QM/MM) studies permitted to propose a mechanism for the title reaction that is in line with the experimental results. …”
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“…In this work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding. …”
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“…The scientific method relies on facts, established through repeated measurements and agreed upon universally, independently of who observed them. In quantum mechanics the objectivity of observations is not so clear, most markedly exposed in Wigner’s eponymous thought experiment where two observers can experience seemingly different realities. …”
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“…Second, we present classical analogs of coupled harmonic oscillators that correspond to anisotropic quadratic graded indexed media in a rotated reference frame, and we use operator techniques, common to quantum mechanics, to solve the propagation of light through a particular type of graded indexed medium. …”
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“…The study is based on the combination of classical molecular dynamics of each complex in a lipid membrane and excitonic calculations based on a multiscale quantum mechanics/molecular mechanics approach including a polarizable embedding. …”
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“…In combination with homology modelling and quantum mechanics/molecular mechanics (QM/MM) geometry optimization we assign the protonation dynamics to ultrafast deprotonation of Glu169, and transient protonation of the Glu169 backbone, followed by a proton transfer from the backbone to the carboxylate group of Asp299 on a timescale of tens of picoseconds. …”
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“…Using the fragment molecular orbital (FMO) quantum mechanics method to analyze 35 crystal structures representing different branches of the class A GPCR family, we have identified 69 topologically equivalent TM residues that form a consensus network of 51 inter-TM interactions, providing novel results that are consistent with and help to rationalize experimental data. …”
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“…The best-docked conformation, for each high-scored ligand considered, was submitted to quantum mechanics/molecular mechanics (QM/MM) gradient optimization with final single point calculations taking into account both the basis set superposition error and thermal corrections (with frequency calculations). …”
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“…Computational methods simulating enzyme-substrate binding can be simpler like molecular docking, or more complex, such as quantum mechanics (QM), molecular mechanics (MM), and free energy perturbation (FEP) methods such as molecular dynamics (MD). …”
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“…Quantum Computing leverages the laws of quantum mechanics to build computers endowed with tremendous computing power. …”
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“…Photonic de Broglie waves offer a unique property of quantum mechanics satisfying the complementarity between the particle and wave natures of light, where the photonic de Broglie wavelength is inversely proportional to the number of entangled photons acting on a beam splitter. …”
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“…[Image: see text] The ultrafast time evolution of a single-stranded adenine DNA is studied using a hybrid multiscale quantum mechanics/molecular mechanics (QM/MM) scheme coupled to nonadiabatic surface hopping dynamics. …”
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“…Then, the method based on global quantum entropy maximization (GQEM) is proposed, which has an equivalent object function to Otsu’s, but gives a more explicit physical interpretation of image thresholding in the language of quantum mechanics. To reduce the time consumption for searching for optimal thresholds, the method of quantum lossy-encoding-based entropy maximization (QLEEM) is presented, in which the eigenvalues of density matrices can give direct clues for thresholding, and then, the process of optimal searching can be avoided. …”
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“…Instead of the common, wave-based picture of quantum mechanics, we suggest a new, particle-based perspective: Each particle possesses a definite location throughout its evolution, while some of its physical variables (characterized by deterministic operators, some of which obey nonlocal equations of motion) are carried by “mirage particles” accounting for its unique behavior. …”
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“…Could other instances of stochasticity in quantum mechanics be interpreted in a similar guise? Where observed quantum systems generate randomness, could it result from an exchange of entropy with the macroscopic meter? …”
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“…Its nuclear spin isomer, parahydrogen (pH(2)), was instrumental in the early days of quantum mechanics and allows to boost the NMR signal by several orders of magnitude. pH(2‐)induced polarization (PHIP) is based on the survival of pH(2) spin order in solution, yet its lifetime has not been investigated in aqueous or biological media required for in vivo applications. …”
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“…Then, the excited states for the most relevant poses of anthraquinone inside the binding pocket are computed by an electrostatic-embedding quantum mechanics/molecular mechanics approach, where anthraquinone and one of the nearby guanine residues are described quantum mechanically to take into account intermolecular charge-transfer states. …”
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“…Molecular dynamics simulations are performed for goethite–IHP/GP–water complexes using the multiscale quantum mechanics/molecular mechanics method. Results show that GP forms monodentate (M) and bidentate mononuclear (B) motifs with B being more stable than M. …”
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“…Existing proposals concerning the ontology of quantum mechanics (QM) either involve speculation that goes beyond the scientific evidence or abandon realism about large parts of QM. …”
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“…Herein, machine learning was employed to handle 28 feature descriptors and 5 properties of detonation and stability of 153 HEDMs, wherein all 21,648 data used were obtained through high-throughput crystal-level quantum mechanics calculations on supercomputers. Among five models, namely, extreme gradient boosting regression tree (XGBoost), adaptive boosting, random forest, multi-layer perceptron, and kernel ridge regression, were respectively trained and evaluated by stratified sampling and 5-fold cross-validation method. …”
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