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  1. 1381
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    Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studies
  2. 1382
    “…In the present work, it is demonstrated that semiempirical, quantum-mechanics-based macromolecular crystallographic refinement is sensitive to the choice of a protonation-state/tautomer form of ligands and residues, and can therefore be used to explore potential states. …”
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    XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement
  3. 1383
    “…So far, the NIR region of crystalline melamine has not been studied by quantum mechanical calculations, while the investigations of its IR spectra have remained limited. …”
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    Distinct Difference in Sensitivity of NIR vs. IR Bands of Melamine to Inter-Molecular Interactions with Impact on Analytical Spectroscopy Explained by Anharmonic Quantum Mechanical Study
  4. 1384
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    Quantum Mechanical-Based Quantitative Structure–Property Relationships for Electronic Properties of Two Large Classes of Organic Semiconductor Materials: Polycyclic Aromatic Hydrocarbons and Thienoacenes
  5. 1385
    “…We further evaluated the interaction energy of each pair and characterized the associated hydrogen bonds using a number of quantum mechanics-based relationships including natural bond orbital analysis, quantum theory atoms in molecules analysis, Iogansen relationships, Nikolaienko–Bulavin–Hovorun relationships, and noncovalent interaction–reduced density gradient analysis. …”
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    Structural Patterns and Stabilities of Hydrogen-Bonded Pairs Involving Ribonucleotide Bases and Arginine, Glutamic Acid, or Glutamine Residues of Proteins from Quantum Mechanical Calculations
  6. 1386
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    Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes
  7. 1387
    “…Here, we identified two potent natural product inhibitors of the non-catalytic hemopexin domain of MMP-9 using a novel quantum mechanical fragment molecular orbital (FMO)-based virtual screening workflow. …”
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    Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods
  8. 1388
    por Pandey, Anwesh, Kumar, Nandan
    Publicado 2023
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    Tracing the transition from covalent to non-covalent functionalization of pyrene through C-, N-, and O-based ionic and radical substrates using quantum mechanical calculations
  9. 1389
    “…Several metals including Co(2+), Mn(2+), and Zn(2+) are able to reactivate the metal-depleted PZAse in vitro. We use quantum mechanical calculations to investigate the Zn(2+), Fe(2+), and Mn(2+) metal cofactor effects on the local MCS structure, metal–ligand or metal–residue binding energy, and charge distribution. …”
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    Metal-Ion Effects on the Polarization of Metal-Bound Water and Infrared Vibrational Modes of the Coordinated Metal Center of Mycobacterium tuberculosis Pyrazinamidase via Quantum Mechanical Calculations
  10. 1390
    “…This manuscript presents the structural and quantum mechanical studies of 1-(2-aminophenyl) pyrrole using X-Ray diffraction and various spectroscopic methods like Infra-Red, Raman, Ultra-violet and Fluorescence spectroscopy and its comparison with theoretical simulations. …”
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    Detailed molecular structure (XRD), conformational search, spectroscopic characterization (IR, Raman, UV, fluorescence), quantum mechanical properties and bioactivity prediction of a pyrrole analogue
  11. 1391
    “…Both molecular mechanical and quantum mechanical calculations play an important role in describing the behavior and structure of molecules. …”
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    A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations
  12. 1392
    “…Together, (i) the energetic and stereochemical, (ii) the hydropathic indexes and polarity surfaces, and (iii) the hybrid Quantum Mechanics–Molecular Mechanics (QM–MM) analyses of the PURA molecular models demarcate, at the atomic resolution, the specific surrounding region affected by these mutations and pave the way for future cell-based functional analysis. …”
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    Structural Protein Effects Underpinning Cognitive Developmental Delay of the PURA p.Phe233del Mutation Modelled by Artificial Intelligence and the Hybrid Quantum Mechanics–Molecular Mechanics Framework
  13. 1393
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    Host-Guest Interactions of Plumbagin with β-Cyclodextrin, Dimethyl-β-Cyclodextrin and Hydroxypropyl-β-Cyclodextrin: Semi-Empirical Quantum Mechanical PM6 and PM7 Methods
  14. 1394
    “…Also, the numerical computation of Fisher information satisfies Fisher information inequality products, indicating that the particles are more localized in the presence of external fields than in their absence, and the trend shows complete localization of quantum mechanical particles in all quantum states. Our potential reduces to Schioberg and Manning-Rosen potentials as special cases. …”
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    Thermomagnetic properties and its effects on Fisher entropy with Schioberg plus Manning-Rosen potential (SPMRP) using Nikiforov-Uvarov functional analysis (NUFA) and supersymmetric quantum mechanics (SUSYQM) methods
  15. 1395
    “…The compounds with the best ADME and toxicity properties have been retrieved, and a quantum mechanical (QM) based density-functional theory (DFT) has been performed to optimize the geometry of the selected compounds. …”
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    Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD
  16. 1396
    “…Starting from DPAGT1–TUN and MraY(CB)–TUN crystal structures, we first sketched these structural complexes on the basis of the CHARMM36 force field and optimized each of them using quantum mechanics/molecular mechanics (QM/MM) calculations. …”
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    Intermolecular Interactions of Nucleoside Antibiotic Tunicamycin with On-Target MraY(CB)-TUN and Off-Target DPAGT1-TUN in the Active Sites Delineated by Quantum Mechanics/Molecular Mechanics Calculations
  17. 1397
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    Novel Tautomerisation Mechanisms of the Biologically Important Conformers of the Reverse Löwdin, Hoogsteen, and Reverse Hoogsteen G(*)·C(*) DNA Base Pairs via Proton Transfer: A Quantum-Mechanical Survey
  18. 1398
    “…The alliance between the reigning quantum mechanical atom model and chemistry still is a difficult one when it comes to an adequate explanation for e.g. the covalent bond, inversion, chirality, or hydrogen bonds. …”
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    Synchronizing chemistry, quantum mechanics and radioactivity in a revolutionary renewed atom model. Part 1: the elements where Z is 1–10 (H, He, Li, Be, B, C, N, O, F, Ne)
  19. 1399
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    Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities
  20. 1400
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    Border Trap Extraction with Capacitance- Equivalent Thickness to Reflect the Quantum Mechanical Effect on Atomic Layer Deposition High-k/In(0.53)Ga(0.47)As on 300-mm Si Substrate
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