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  1. 1261
    “…Accurately computing the geometry and energy of host–guest and protein–ligand interactions requires a physically accurate description of the forces in action. Quantum mechanics can provide this accuracy but the calculations can require a prohibitive quantity of computational resources. …”
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    Predicting protein–ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A
  2. 1262
    “…These problems may be reduced by using quantum-mechanical calculations. A method has therefore been developed to combine quantum-mechanical calculations with joint crystallographic refinement against X-ray and neutron data. …”
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    Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
  3. 1263
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    Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest
  4. 1264
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    Water Interaction with Fe(2)NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective
  5. 1265
    “…In this work, we present a quantum mechanical investigation, based on the self-consistent charge density functional tight-binding (SCC-DFTB) method, of the functionalization with silane-type ligands (TETT) of a spherical TiO(2) nanoparticle of realistic size (2.2 nm containing 700 atoms) to create an efficient nanosystem for simultaneous photodynamic therapy and drug transport. …”
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    TETT-functionalized TiO(2) nanoparticles for DOX loading: a quantum mechanical study at the atomic scale
  6. 1266
    por Lee, Honyeon, Kim, Dongjin
    Publicado 2022
    “…A simulation of quantum dot (QD) energy levels was designed to reproduce a quantum mechanical analytic method based on perturbation theory. …”
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    Quantum Mechanical Analysis Based on Perturbation Theory of CdSe/ZnS Quantum-Dot Light-Emission Properties
  7. 1267
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    Quantum mechanical modeling of interstellar molecules on cosmic dusts: H(2)O, NH(3), and CO(2)
  8. 1268
    Publicado 2008
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    4th International Workshop DICE2008: From Quantum Mechanics Through Complexity To Spacetime - The Role of Emergent Dynamical Structures
  9. 1269
    por Fritzsch, H, Phua, K K, Baaquie, B E
    Publicado 2010
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    Conference in Honor of Conference Murray Gell-Mann's 80th Birthday: Quantum Mechanics, Elementary Particles, Quantum Cosmology and Complexity
  10. 1270
    Publicado 2006
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    3rd Workshop in Memoriam of Carlo Novero: Quantum 2006: Advances in Foundations of Quantum Mechanics and Quantum Information with Atoms and Photons
  11. 1271
    Publicado 2006
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    3rd International Workshop on Quantum Mechanics Between Decoherence and Determinism: New Aspects from Particle Physics to Cosmology 2006
  12. 1272
    por Pang, Yunjie, Bjornsson, Ragnar
    Publicado 2023
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    Understanding the Electronic Structure Basis for N(2) Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation
  13. 1273
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    Nucleolar Essential Protein 1 (Nep1): Elucidation of enzymatic catalysis mechanism by molecular dynamics simulation and quantum mechanics study
  14. 1274
    “…Its mechanism is currently controversial and in order to resolve the catalytic mechanism of these enzymes, a quantum mechanics/molecular mechanics (QM/MM) study was performed on the demethylation of the N(1)-methyladenine fragment by AlkB repair enzymes. …”
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    DNA Damage: Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes
  15. 1275
    “…Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. …”
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    Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution
  16. 1276
    por Yarman, Tolga
    Publicado 2010
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    Quantum mechanical framework behind the end results of the general theory of relativity: matter is built on a universal matter architecture
  17. 1277
    “…We investigate the effect of replacing Thr252 by methoxythreonine (MeO-Thr) on this protonation reaction (coupling) and on the competing formation of the ferric resting state and H(2)O(2) (uncoupling) by combined quantum mechanical/molecular mechanical (QM/MM) methods. …”
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    Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study
  18. 1278
    “…By combining quantum-mechanical analysis and statistical survey of peptide/protein structure databases we here report a thorough investigation of the conformational dependence of the geometry of peptide bond, the basic element of protein structures. …”
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    Peptide Bond Distortions from Planarity: New Insights from Quantum Mechanical Calculations and Peptide/Protein Crystal Structures
  19. 1279
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    Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
  20. 1280
    “…Unfortunately, the quantum-mechanical calculations performed that their shares are similar. …”
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    Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modeling
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