“…In quantum mechanics, the Heisenberg uncertainty relation presents an ultimate limit to the precision by which one can predict the outcome of position and momentum measurements on a particle. …”
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“…Here, a systematic evaluation of computational methods, including force field (FF), semi-empirical quantum mechanics (SEQM), density functional based tight binding (DFTB), and density functional theory (DFT), is performed on the basis of their accuracy in predicting the redox potentials of redox-active organic compounds. …”
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“…Both active site recognition and catalytic function are examined using quantum mechanics/molecular mechanics molecular dynamic (QM/MM MD) simulations of camostat and its active metabolite, 4-(4-guanidinobenzoyloxy) phenylacetate (GBPA). …”
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“…We compared the performance of computational chemistry methods, including the force field based molecular mechanics, semi-empirical quantum mechanics, density functional tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of alloxazines. …”
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“…Machine learning, trained on quantum mechanics (QM) calculations, is a powerful tool for modeling potential energy surfaces. …”
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“…Quantum random numbers distinguish themselves from others by their intrinsic unpredictability arising from the principles of quantum mechanics. As such they are extremely useful in many scientific and real-world applications with considerable efforts going into their realizations. …”
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“…We develop a computational program to automatically quantify non-additive effects among all possible mutational pathways, finding pervasive cooperative signs and magnitude epistasis on multiple catalytic traits. By using quantum mechanics and molecular dynamics simulations, we show that these effects are modulated by long-range interactions in loops, helices and β-strands that gate the substrate access channel allowing for optimal catalysis. …”
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“…Herein, we report extensive simulations based on a hybrid quantum mechanics/molecular mechanics approach (QM/MM) approach that takes into account the complete enzyme to explore possible conformations for intermediates MMOH(ox) and MMOH(Q) of the sMMOH catalytic cycle. …”
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“…For 7HQ solvent-dependent photoacidity, free-energy–reactivity correlation behavior and quantum mechanics/molecular mechanics (QM/MM) trajectories point to a dominant OH(–)/CH(3)O(–) transport pathway for all water/methanol mixing ratios investigated. …”
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“…The characterization of observables, expressed via Hermitian operators, is a crucial task in quantum mechanics. For this reason, an eigensolver is a fundamental algorithm for any quantum technology. …”
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“…The Heisenberg antiferromagnetic spin-1/2 chain, originally introduced almost a century ago, is one of the best studied models in quantum mechanics due to its exact solution, but nevertheless it continues to present new discoveries. …”
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“…A partial analogy with the statistical interpretation of quantum mechanics provides an interpretation of the model. …”
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“…Here, we describe full density functional quantum mechanical (DFT) simulations of Mpro in complex with various ligands to obtain absolute ligand binding energies. …”
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“…The parameterization also predicts that vibrational spectra are within the range of 100–1000 cm(–1) for zirconia and 100–800 cm(–1) for yttria, which is in good agreement with predictions both from full quantum mechanics and a recently developed classical force field. …”
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“…The quantum-chaos based encryption is done by utilizing uncertainty principles of quantum mechanics on logistic maps. This paper is an effort to compare chaos and quantum chaos-based image encryption schemes. …”
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“…Here, we investigate the chemical reaction between oxathiazolones and the Thr1 residue of iPS by quantum mechanics/molecular mechanics (QM/MM) simulations to establish a plausible reaction mechanism and to determine the rate-determining step of covalent complex formation. …”
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“…The RWR view places a stratum of physical reality thus designated, here the reality ultimately responsible for quantum phenomena, beyond representation or knowledge, or even conception, and defines the corresponding set of interpretations quantum mechanics or quantum field theory, such as the one assumed in this article, in which, again, not only quantum phenomena but also quantum objects are (idealizations) defined by measurement. …”
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“…Here, we present a multiscale protocol that addresses the temperature, solvent, and nuclear quantum effects as well as anharmonicity and the reconstruction of the final spectra from individual transitions. First, quantum mechanics/molecular mechanics (QM/MM) molecular dynamics is conducted to obtain trajectories of solute–solvent configurations, from which the corresponding quantum-corrected ensembles are generated through the generalized smoothed trajectory analysis (GSTA). …”
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“…To scrutinize the molecular mechanism behind this phenomenon, extensive classical molecular dynamics simulations of [C4mim][Cl] IL and its mixtures with water were carried out. A combined quantum mechanics/molecular mechanics approach based on the density functional theory was applied to predict the NMR chemical shifts. …”
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“…UV-vis absorption spectroscopy, isothermal titration calorimetry (ITC), and transmission electron microscopy (TEM) confirmed AuNP interaction with the native protein. Quantum mechanics/molecular mechanics (QM/MM) analysis suggested a significant reduction in the energy barrier at the N-terminal cleavage site in the presence of gold atom, strengthening our experimental evidence on heightened the N-terminal cleavage reaction. …”
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