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  1. 4321
    “…We present AB-DB, an open database of all-atom force-field parameters, molecular dynamics trajectories, quantum-mechanical properties, and curated physico-chemical descriptors of antimicrobial compounds. …”
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    AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials
  2. 4322
    por Sugo, Yu, Ishikita, Hiroshi
    Publicado 2022
    “…Here, we investigated the molecular mechanism of proton-mediated Q(A)(⋅–) stabilization. Quantum mechanical/molecular mechanical (QM/MM) calculations show that in response to the loss of the bicarbonate ligand, a low-barrier H-bond forms between D2-His214 and Q(A)(⋅–). …”
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    Proton-mediated photoprotection mechanism in photosystem II
  3. 4323
    “…In this study, an explicit, hybrid quantum mechanical/molecular mechanical approach for computing solvation free energies of adsorption is developed, solvation free energies of phenol adsorption are computed, and experimental data for solvation free energies of phenol adsorption are reanalyzed using multiple adsorption isotherm models. …”
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    Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis
  4. 4324
    “…This study explores the weak non-covalent intermolecular interactions of donepezil polymorphs through fully ab initio quantum mechanical methods, semi-empirical methods, and Hirshfeld surface analysis. …”
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    Quantitative Analysis the Weak Non-Covalent Interactions of the Polymorphs of Donepezil
  5. 4325
    “…The energy and angular correlations can be explained by a fully quantum mechanical method based on the state-of-the-art continuum discretized coupled channel calculations. …”
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    Breakup of the proton halo nucleus (8)B near barrier energies
  6. 4326
    “…[Image: see text] Polarizable shell-model potentials are widely used for atomic-scale modeling of charged defects in solids using the Mott–Littleton approach and hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) embedded-cluster techniques. …”
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    Toward a Consistent Prediction of Defect Chemistry in CeO(2)
  7. 4327
    “…The elucidation of the structural features of the newfound compounds was accomplished through a combination of HRESIMS, 1D and 2D NMR spectroscopy, as well as QM-NMR (Quantum Mechanical—Nuclear Magnetic Resonance) methods and by comparison with existing literature. …”
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    Induction of New Aromatic Polyketides from the Marine Actinobacterium Streptomyces griseorubiginosus through an OSMAC Approach
  8. 4328
    “…Second, we optimized the side-chain torsion potentials of these residues to match new, high-level quantum-mechanical calculations. Finally, we used microsecond-timescale MD simulations in explicit solvent to validate the resulting force field against a large set of experimental NMR measurements that directly probe side-chain conformations. …”
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    Improved side-chain torsion potentials for the Amber ff99SB protein force field
  9. 4329
    “…Quantitative analysis of elastic modulus maps obtained simultaneously with topographic images show that the modulus of the cis-form is approximately twice that of the trans-isomer. Quantum mechanical and molecular dynamics studies show good agreement with this experimental result, and indicate that the stiffer response in the cis-form comprises contributions both from the individual molecular bonds and from intermolecular interactions in the film. …”
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    Direct monitoring of opto-mechanical switching of self-assembled monolayer films containing the azobenzene group
  10. 4330
    “…Interestingly, 66% of the G:C trans base pairs in the PDB are engaged in additional H-bonding interactions with other bases, the RNA backbone or structured water molecules. High level quantum mechanical calculations on a data set of representative crystal structures were performed to shed light on the structural stability and energetics of the various crystallographic motifs. …”
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    Higher order structural effects stabilizing the reverse Watson–Crick Guanine-Cytosine base pair in functional RNAs
  11. 4331
    “…Quantum annealing is a proposed combinatorial optimization technique meant to exploit quantum mechanical effects such as tunneling and entanglement. …”
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    Experimental quantum annealing: case study involving the graph isomorphism problem
  12. 4332
    “…Here, we derive the rate of this localised-surface-plasmon mediated generation of hot electrons in nanorods and the rate of injecting them into other media by considering quantum mechanical motion of the electron gas. Specifically, we use the single-electron wave function of a particle in a cylindrical potential well and the electric field enhancement factor of an elongated ellipsoid to derive the energy distribution of electrons after plasmon excitation. …”
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    Theoretical analysis of hot electron dynamics in nanorods
  13. 4333
    “…We present a quantum mechanical memristive Nb/Al/Al(2)O(3)/Nb(x)O(y)/Au device which consists of an ultra-thin memristive layer (Nb(x)O(y)) sandwiched between an Al(2)O(3) tunnel barrier and a Schottky-like contact. …”
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    A double barrier memristive device
  14. 4334
    “…Binding affinities between the aromatic amino acids and carbohydrate rings were quantitatively determined by isothermal titration calorimetry (ITC) and the quantum mechanical (QM) method, showing that the binding capacity order of Tyr>Trp>His (and Phe) was determined by their side-chain properties. …”
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    Subsite-specific contributions of different aromatic residues in the active site architecture of glycoside hydrolase family 12
  15. 4335
    “…A massively parallel program for quantum mechanical‐molecular mechanical (QM/MM) molecular dynamics simulation, called Platypus (PLATform for dYnamic Protein Unified Simulation), was developed to elucidate protein functions. …”
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    Development of massive multilevel molecular dynamics simulation program, platypus (PLATform for dYnamic protein unified simulation), for the elucidation of protein functions
  16. 4336
    por Moon, Eun-Gook
    Publicado 2016
    “…A conservation law is one of the most fundamental properties in nature, but a certain class of conservation “laws” could be spoiled by intrinsic quantum mechanical effects, so-called quantum anomalies. …”
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    Competing Orders and Anomalies
  17. 4337
    por Saleh, Gabriele, Oganov, Artem R.
    Publicado 2016
    “…Here, using state-of-the-art variable-composition evolutionary searches combined with quantum-mechanical calculations, we explore the C-H-O system at pressures up to 400 GPa. …”
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    Novel Stable Compounds in the C-H-O Ternary System at High Pressure
  18. 4338
    “…We have developed a quantum-mechanically derived treasure map which screens solid solution combinations with electronic bonding, structure and volume descriptors for similarity to the ductile magnesium-rare earth alloys. …”
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    A rare-earth free magnesium alloy with improved intrinsic ductility
  19. 4339
    “…Through in-silico studies using semi-empirical quantum mechanical calculations, the effectiveness of 20 dicarboxylic acids to generate a specific cross-linked hydrogel capable of supporting different amounts of γ-cyclodextrin (γ-CD) was evaluated. …”
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    Rational Design, Synthesis and Evaluation of γ-CD-Containing Cross-Linked Polyvinyl Alcohol Hydrogel as a Prednisone Delivery Platform
  20. 4340
    “…An LZ transition occurs when a system passes through an avoided crossing that arises from quantum mechanical coupling of two levels, taking the system to a coherent superposition of the two states. …”
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    Landau-Zener-Stückelberg interference in coherent charge oscillations of a one-electron double quantum dot
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