“…Quantum mechanics allows distribution of intrinsically secure encryption keys by optical means. …”
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“…Based on the rules of quantum mechanics to calculate probabilities, we propose a new semi-classical MC algorithm for efficient and simultaneous modeling of scattering and interference processes. …”
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“…Elucidating such a microscopic mechanism in detail requires a more accurate molecular interpretation that includes quantum mechanics to quantitatively evaluate hydrogen bonds, XH/π interactions (X = N, O, and C), and salt bridges. …”
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“…Here, we propose different mechanism based on a major consequence of quantum mechanics, which is quantum tunneling. The quantum tunneling model of ions is applied on GABA receptors and their corresponding chloride ions to show how chloride ions can depolarize the resting membrane potential. …”
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“…[Image: see text] Multiscale methods combining quantum mechanics and molecular mechanics (QM/MM) have become the most suitable and effective strategies for the investigation of the spectroscopic properties of medium-to-large size chromophores in condensed phases. …”
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“…We performed a total of 900 ns long-timescale molecular dynamics (MD) simulations and 80 ps hybrid quantum mechanics/molecular mechanics (QM/MM) MD simulations to understand the molecular mechanism of the stereoselectivity of hSETD7. …”
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“…And so words clump together in the same states, a phenomenon well known for photons in the early years of quantum mechanics, leading to fierce disagreements between Planck and Einstein. …”
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“…Here, we use extensive multiscale simulations of imipenem and meropenem hydrolysis by OXA-48 to dissect the dynamics and to explore differences in the reactivity of the possible conformational substates of the respective acylenzymes. Quantum mechanics/molecular mechanics (QM/MM) simulations of the deacylation reaction for both substrates demonstrate that deacylation is favored when the 6α-hydroxyethyl group is able to hydrogen bond to the water molecule responsible for deacylation but disfavored by the increasing hydration of either oxygen of the carboxylated Lys73 general base. …”
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“…Here we report experimental realization of a supersymmetric quantum mechanics (SUSY QM) model, a reduction of the SUSY quantum field theory for studying its fundamental properties, using a trapped ion quantum simulator. …”
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“…The question of how long a particle takes to tunnel through a potential barrier has sparked a long-standing debate since the early days of quantum mechanics. Here, we propose and demonstrate a novel scheme to accurately determine the tunneling time of an electron. …”
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“…We have carried out molecular docking, molecular dynamics (MD) simulation, and quantum mechanics/molecular mechanics (QM/MM) studies on the three different protein–polyphenol complexes. …”
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“…Here, we present extensive molecular dynamics simulations in combination with quantum mechanics/molecular mechanics (QM/MM)-based kinetic and thermodynamic reaction evaluations of a more complete activation model comprising the 49 amino acid long C-terminus region of PFL. …”
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“…The experimental results could be explained using the standard methods and formalism of quantum mechanics, including symmetry operators and the variational method. …”
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“…A fine example is in the CO(2) reduction reaction, of which rate shows a strong dependence on the alkali metal cation (M(+)) identity, but there is yet to be a unified molecular picture for that. Using quantum-mechanics-based atom-scale simulation, we herein scrutinize the M(+)-coupling capability to possible intermediates, and establish H(+)- and M(+)-associated ET mechanisms for CH(4) and CO/C(2)H(4) formations, respectively. …”
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“…By combining large-scale quantum chemical density functional theory (DFT) calculations with hybrid quantum mechanics/molecular mechanics (QM/MM) simulations and atomistic molecular dynamics (MD) explorations, we find that reduction of the electron donor, heme a, leads to dissociation of an arginine (Arg438)–heme a(3) D-propionate ion-pair. …”
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“…This paper is the first to highlight, with mapping tools, that his contributions are relevant to the international community of cosmic rays (as he was pioneer and leader), quantum mechanics and relativity. These tools delivered three findings: Identify how he built his own field of study, same as universal knowledge. …”
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“…Here we exploit an exclusively surface-specific electrical transport spectroscopy (ETS) approach to probe the Pt-surface water protonation status and experimentally determine the surface hydronium pK(a) [Formula: see text] 4.3. Quantum mechanics (QM) and reactive dynamics using a reactive force field (ReaxFF) molecular dynamics (RMD) calculations confirm the enrichment of hydroniums (H(3)O [Formula: see text]) near Pt surface and predict a surface hydronium pK(a) of 2.5 to 4.4, corroborating the experimental results. …”
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“…They include the validity of Einstein’s Equivalence principle, the origin and the nature of dark matter and dark energy, decoherence and collapse models in quantum mechanics, and the physics of quantum many-body systems. …”
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“…An emerging mechanism, i.e., anti-parity-time (APT) symmetry originated from non-Hermitian quantum mechanics, has led to fruitful phenomena in harnessing guided waves. …”
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“…Glu76 and His88 showed different hydrogen bonding with surrounding residues compared with WT PcyA, further explaining why D105N and I86D have much lower activities for phycocyanobilin synthesis than the WT PcyA. Our quantum mechanics/molecular mechanics calculations of the absorption spectra showed that the spectral change in D105N arises from Glu76 deprotonation, consistent with the neutron structure. …”
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