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  1. 3261
    “…Quantum mechanics/molecular mechanics (QM/MM) maturation of an immunoglobulin (Ig) powered by supercomputation delivers novel functionality to this catalytic template and facilitates artificial evolution of biocatalysts. …”
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    Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers
  2. 3262
    por Khrennikov, Andrei
    Publicado 2020
    “…As already pointed out by Einstein, the quantum paradoxes disappear if one adopts the purely statistical interpretation of quantum mechanics (QM). In the statistical interpretation of QM, if probabilities are considered to be objective properties of random experiments we show that the Lüders projection corresponds to the passage from joint probabilities describing all set of data to some marginal conditional probabilities describing some particular subsets of data. …”
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    Two Faced Janus of Quantum Nonlocality
  3. 3263
    “…Site-specific mutagenesis and hybrid quantum mechanics/molecular mechanics simulations support the idea that the unusual photochemical properties result from the rigidity of the retinal chromophore and a unique counterion triad composed of two glutamic and one aspartic acids. …”
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    NeoR, a near-infrared absorbing rhodopsin
  4. 3264
    “…A detailed investigation of the conformational space of LinA substates has been accompanied by description of enzymatic catalytic steps carried out using a hybrid quantum mechanics/molecular mechanics (QM/MM) potential along with the computation of the potential of mean force (PMF) to estimate the free energy barriers for the studied transformations: dehydrochlorination of γ-, (−)-α-, and (+)-α-HCH by LinA-type I and -type II variants. …”
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    Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA
  5. 3265
    “…[Image: see text] We report the transition metal quantum mechanics (tmQM) data set, which contains the geometries and properties of a large transition metal–organic compound space. tmQM comprises 86,665 mononuclear complexes extracted from the Cambridge Structural Database, including Werner, bioinorganic, and organometallic complexes based on a large variety of organic ligands and 30 transition metals (the 3d, 4d, and 5d from groups 3 to 12). …”
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    tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes
  6. 3266
    “…Here, a combination of kinetic isotope effects, protein crystallography, and quantum mechanics/molecular mechanics (QM/MM) calculations were employed to dissect the HBDH mechanism. …”
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    Dissecting the Mechanism of (R)-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry
  7. 3267
    “…The optimized structures of the radical cations (7-R-3-MeQ)(●+), radicals (7-R-3-MeQ)(●) and N(3)(●) adducts at the C2 carbon atom in pyrazine moiety and their absorption spectra are reasonably well reproduced by density functional theory quantum mechanics calculations employing the ωB97XD functional combined with the Dunning’s aug-cc-pVTZ correlation-consistent polarized basis sets augmented with diffuse functions.…”
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    Spectral Probe for Electron Transfer and Addition Reactions of Azide Radicals with Substituted Quinoxalin-2-Ones in Aqueous Solutions
  8. 3268
    “…Here, we investigated the reaction mechanisms and structures of tryptophan 6-halogenase (Thal) from Streptomyces albogriseolus using stopped-flow, rapid-quench flow, quantum/mechanics molecular mechanics calculations, crystallography, and detection of intermediate (hypohalous acid [HOX]) liberation. …”
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    Dissecting the low catalytic capability of flavin-dependent halogenases
  9. 3269
    “…The title compound possesses selective inhibitory activity against human COX-2 enzyme rather than COX-1. The quantum mechanics (QM) polarized ligand docking analysis was used to predict the binding pose and study the title compound’s selectivity against COX-1/2 enzymes.…”
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    Supramolecular Self-Assembly Built by Weak Hydrogen, Chalcogen, and Unorthodox Nonbonded Motifs in 4-(4-Chlorophenyl)-3-[(4-fluorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole, a Selective COX-2 Inhibitor: Insights from X-ray and Theoretical Studies
  10. 3270
    “…Entangled photon pairs are a fundamental component for testing the foundations of quantum mechanics, and for modern quantum technologies such as teleportation and secured communication. …”
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    Creating heralded hyper-entangled photons using Rydberg atoms
  11. 3271
    “…Using spectroscopy, X-ray crystallography, and quantum mechanics molecular mechanics calculations, we provide a firm structural and functional understanding of spectral tuning in FbFPs. …”
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    The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins
  12. 3272
    por Massillon-JL, G.
    Publicado 2021
    “…This paper presents some methodologies based on fundamental quantum mechanics which can be considered useful for dealing with low-energy interactions.…”
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    Future directions on low-energy radiation dosimetry
  13. 3273
    “…Using molecular docking and quantum mechanics calculations, the chemical properties and binding efficiency of each ligand was evaluated, which allowed the selection of 5 compounds of this series. …”
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    Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease
  14. 3274
    “…In this work, we demonstrate a multiscale quantum mechanics/molecular mechanics (QM/MM) approach utilizing full time-dependent density functional theory with modern range-separated functionals to compute for the first time the excitation energies of all CP47 chlorophylls in a complete membrane-embedded cyanobacterial PSII dimer. …”
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    Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes
  15. 3275
    por Sajeed, Shihan, Jennewein, Thomas
    Publicado 2021
    “…Quantum channels in free-space, an essential prerequisite for fundamental tests of quantum mechanics and quantum technologies in open space, have so far been based on direct line-of-sight because the predominant approaches for photon-encoding, including polarization and spatial modes, are not compatible with randomly scattered photons. …”
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    Observing quantum coherence from photons scattered in free-space
  16. 3276
    “…For this, we used a quantum mechanics/molecular mechanics (QM/MM) hybrid method, evaluating modifications in the topology, potential surface density, and electrostatic potential map of mutated PS1 proteins. …”
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    Protein Predictive Modeling and Simulation of Mutations of Presenilin-1 Familial Alzheimer’s Disease on the Orthosteric Site
  17. 3277
    por Ball, Philip
    Publicado 2019
    “…For many decades since its inception in the early twentieth century, quantum mechanics seemed to be an exotic and peculiarly non-intuitive kind of physics that applied to matter at the smallest scales: the laws that govern atoms, photons and subatomic particles. …”
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    Jian-Wei Pan: building the quantum internet
  18. 3278
    “…The in silico pharmacokinetic features were predicted and finally, quantum mechanics/molecular mechanics (QM/MM) study was carried out using Molecular Orbital Package 2016 (MOPAC2016) on the overall hit compound with controls to determine the stability and reactivity of the lead molecule. …”
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    Novel Molecules derived from 3-O-(6-galloylglucoside) inhibit Main Protease of SARS-CoV 2 In Silico
  19. 3279
    por Kim, Heonoh, Kwon, Osung, Moon, Han Seb
    Publicado 2021
    “…Multiphoton interference is an important phenomenon in modern quantum mechanics and experimental quantum optics, and it is fundamental for the development of quantum information science and technologies. …”
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    Two-photon interferences of weak coherent lights
  20. 3280
    “…Consequently, BVPs frequently emerge in nearly every engineering discipline and span problem domains including fluid mechanics, electromagnetics, quantum mechanics, and elasticity. The fundamental solution, or Green’s function, is a leading method for solving linear BVPs that enables facile computation of new solutions to systems under any external forcing. …”
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    DeepGreen: deep learning of Green’s functions for nonlinear boundary value problems
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