“…Combining these results with quantum mechanics/molecular mechanics calculations, we show that the quenching mechanism sensitive to the pH goes through a charge-transfer between a carotenoid and an excited chlorophyll, which is controlled by the protein conformation.…”
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“…By combining docking, molecular dynamics simulations, and quantum mechanics/molecular mechanics calculations, we have computed the potential energy profile of DHA hydroperoxidation in the active site of hALOX12. …”
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“…Three commonly used in silico methods (classical molecular dynamics (MD), hybrid quantum mechanics/molecular mechanics (QM/MM), and enhanced sampling techniques) are described for nonexpert readers. …”
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“…Therefore, in this paper, molecular dynamics (MD) and quantum mechanics theory (Dmol(3)) were utilized to study the adsorption kinetics and mechanism of graphene (GE), porous graphene (PGE), porous hydroxy graphene (HPGE), and porous graphene modified by hydroxyl and carboxyl groups (COOH-HPGE) on polar small molecules in vegetable oil. …”
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“…[Image: see text] Since the early days of quantum mechanics, it has been known that electrons behave simultaneously as particles and waves, and now quantum electronic devices can harness this duality. …”
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“…We pay special attention to the power series coefficients of Heun functions, which are also important in fields such as quantum mechanics and general relativity, as well as the binary choice models studied here. …”
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“…This work includes the development and presentation of a new, publicly available mathematics curriculum for the bootcamp on select mathematics topics, including calculus, linear algebra, functions, differential equations, statistics, and coding in Python, aiming at improving students’ confidence and learning experiences in graduate quantum mechanics and statistical physics courses. Surveys before and after the bootcamp showed an increase in students’ confidence in problem-solving in key mathematical areas and social aspects of peer-led group learning. …”
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“…The interference of photons or electrons by two slits is known as a typical quantum mechanical effect. We do not claim that the adaptive dynamics can reproduce the whole body of quantum mechanics, but we hope that this numerical simulation example will stimulate further extensive studies in this direction—the representation of quantum physical phenomena in an adaptive dynamical framework.…”
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“…The conformational properties of 1,3-diindolylureas and thioureas were studied by a combination of heteronuclear NMR spectroscopy and quantum mechanics calculations. NOE experiments showed that the anti–anti conformer along the C7–N7α bonds was predominant in DMSO-d(6) solution in the absence of anions. …”
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“…Ultrahigh-resolution diffraction studies, molecular dynamics, quantum mechanics and molecular mechanic simulations are often adopted to gain insights in the PA mechanisms in enzymes. …”
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“…Quantum digital signatures offer a means of sending a message, which cannot be forged or repudiated, with security verified by information-theoretical limits and quantum mechanics. Here we demonstrate an experimental system, which distributes quantum signatures from one sender to two receivers and enables message sending ensured against forging and repudiation. …”
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“…Quantum mechanics defines two classes of particles-bosons and fermions-whose exchange statistics fundamentally dictate quantum dynamics. …”
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“…Flexible docking and quantum mechanics (QM) study revealed electrostatic interactions between the sulfur atom of thiophene-carboxylic acid derivatives and the zinc ion of NDM-1, along with hydrogen bond between inhibitor and His189 of NDM-1. …”
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“…The parametrization efforts were simultaneously guided by gas-phase quantum mechanics (QM) data on small model compounds and condensed-phase experimental data on the hydration and osmotic properties of biologically relevant ions and their solutions, as well as theoretical predictions for ionic distribution around DNA oligomer. …”
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“…Another paradoxical phenomenon found within the framework of quantum mechanics is the ‘quantum Cheshire Cat’: if a quantum system is subject to a certain pre- and postselection, it can behave as if a particle and its property are spatially separated. …”
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“…As a fundamental physics phenomenon, the G-H effect has been extended to acoustics and quantum mechanics. Here we report the unusual G-H effect in zero index metamaterials. …”
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“…Quantum mechanics predicts that our physical reality is influenced by events that can potentially happen but factually do not occur. …”
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“…Collapse models explain the absence of quantum superpositions at the macroscopic scale, while giving practically the same predictions as quantum mechanics for microscopic systems. The Continuous Spontaneous Localization (CSL) model is the most refined and studied among collapse models. …”
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“…We then identified additional potentially beneficial substitutions, developed methods to reliably triage compounds by quantum mechanics-enhanced ligand docking, and synthesized two candidates. …”
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“…Moreover, in the light of applications of zero forcing in quantum mechanics, the link with Boolean functions may suggest a new directions in quantum control theory and in the study of engineered quantum spin systems. …”
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