“…The interaction affinities of polyphenolic compounds towards SARS-CoV-2 M(pro) was assessed via intramolecular (by Quantum Mechanic), intermolecular (by Molecular Docking), and spatial (by Molecular Dynamic) simulations. …”
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“…[Image: see text] The interacting quantum atoms (IQA) method decomposes the quantum mechanical (QM) energy of a molecular system in terms of one- and two-center (atomic) contributions within the context of the quantum theory of atoms in molecules. …”
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“…The structures of the new compounds, including their absolute configurations, were determined by extensive spectroscopic analysis and a series of quantum chemical calculations, including quantum mechanical-nuclear magnetic resonance (QM–NMR), time-dependent density functional theory–electronic circular dichroism (TDDFT–ECD), and optical rotatory dispersion (ORD) methods. …”
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“…We have also developed a practical enzymatic protocol, using an immobilized bacterial azoreductase that allows for the evaluation of these azo-based probes and can be used as a model for the less accessible and expensive human reductase NQO1. Quantum mechanical calculations uncover the restructuration of the topography of the S(1) potential energy surface following the reduction of the azo moiety and rationalize the fluorescent quenching event through the mapping of an unprecedented pathway. …”
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“…C. 120, 2016, 28774−28781) which combines the classical description of the nanoparticle as a polarizable continuum medium with a quantum-mechanical description of the molecule treated at the time-dependent configuration interaction (TDCI) level. …”
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“…These results establish the existence of a human magnetic sense and suggest an underlying quantum mechanical magnetoreception mechanism.…”
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“…In an effort to confirm the experimental findings, versatile quantum mechanical calculations and Hirshfeld Surface analysis have been performed. α-Amylase inhibition assay has been executed to investigate the enzyme inhibitory potential of both hybrids. …”
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“…Our findings provide a solid basis for a complete quantum mechanical understanding of the unique light–matter interaction hidden in the geometric characteristics of the reduced dimension.…”
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“…In the forward-bias regime, thermionic emission is the dominating current injection mechanism, whereas in the reverse-bias regime, the current injection mechanism is quantum mechanical tunneling. Using tips of different materials (platinum, n-type-doped silicon, and highly doped p-type diamond), we found that the Schottky barrier is almost independent of the work function of the metallic tip, which is indicative of a strong Fermi-level pinning. …”
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“…[Image: see text] Using quantum mechanical calculations, we examine magnetic (super)exchange interactions in hypothetical, chemically reasonable molecular coordination clusters containing fluoride-bridged late transition metals or selected lanthanides, as well as Ag(II). …”
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“…[Image: see text] Quantum mechanical/molecular mechanics (QM/MM) methods are important tools in molecular modeling as they are able to couple an extended phase space sampling with an accurate description of the electronic properties of the system. …”
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“…The different electrochemical parameters of the compounds are predicted using quantum mechanical modeling approach with Gaussian. The docking software was used to dock the compounds against choosing PDB file for chickenpox, human immunodeficiency, hepatitis, and monkeypox virus as 1OSN, 1VZV, 6VLK, 1RTD, 3I7H, 3TYV, 4JU3, and 4QWO, respectively. …”
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“…[Image: see text] In photosystem II (PSII), the second-lowest oxidation state (S(1)) of the oxygen-evolving Mn(4)CaO(5) cluster is the most stable, as the radical form of the redox-active D2-Tyr160 is considered to be a candidate that accepts an electron from the lowest oxidation state (S(0)) in the dark. Using quantum mechanical/molecular mechanical calculations, we investigated the redox potential (E(m)) of TyrD and its H-bond partner, D2-His189. …”
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“…The reader is then guided through chapters covering almost every aspect of reactions in enzyme catalysis ranging from descriptions of the relevant quantum theory and quantum/classical theoretical methodology to the description of experimental results.The theoretical interpretation of these large systems includes both quantum mechanical and statistical mechanical computations, as well as simple more approximate models. …”
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“…--HTML--><p><span style="color:#000000">Quantum-mechanical effects and interactions cause correlations between particles with small momentum difference that carry information about the space-time evolution of the collision system on the femtometer scale. …”
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“…In this paper, firstly, we describe the physics in the Drabkin spin flipper, which is the main part of the Drabkin energy filter, and derive the spin-flip probability by the flipper in the quantum-mechanical manner. Secondly, the properties of the resonance spin flipping are described. …”
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“…It allows the implementation of a simple technological chain to activate the quantum mechanisms of selective detection in gaseous and liquid media. …”
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“…[Image: see text] Quantum computers may demonstrate significant advantages over classical devices, as they are able to exploit a purely quantum-mechanical phenomenon known as entanglement in which a single quantum state simultaneously populates two-or-more classical configurations. …”
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“…This concept is elaborated for and applied to a dodecapeptide, whose spectroscopic fingerprint is measured and theoretically predicted by means of enhanced-sampling molecular dynamics coupled with quantum mechanical calculations. Following this approach, we demonstrate that peptides lacking a clear propensity for ordered secondary-structure motifs are not randomly, but only conditionally disordered. …”
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