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  1. 1341
    por Pauli, Wolfgang
    Publicado 2004
    Enlace del recurso
    Pauli Lecture Collection: Lectures on "Continuous groups and reflections in Quantum Mechanics" held at Berkeley (University of California) in spring 1958, lecture 26, manuscript
  2. 1342
    por Pauli, Wolfgang
    Publicado 2004
    Enlace del recurso
    Pauli Lecture Collection: Lectures on "Continuous groups and reflections in Quantum Mechanics" held at Berkeley (University of California) in spring 1958, lecture 27, manuscript
  3. 1343
    por Pauli, Wolfgang
    Publicado 2004
    Enlace del recurso
    Pauli Lecture Collection: Lectures on "Continuous groups and reflections in Quantum Mechanics" held at Berkeley (University of California) in spring 1958, lecture 27, manuscript
  4. 1344
    por Pauli, Wolfgang
    Publicado 2004
    Enlace del recurso
    Pauli Lecture Collection: Lectures on "Continuous groups and reflections in Quantum Mechanics" held at Berkeley (University of California) in spring 1958, lecture 28, manuscript
  5. 1345
    por Pauli, Wolfgang
    Publicado 2002
    “…Draft for "Continuous groups in quantum mechanics" prepared by A. R. Edmonds…”
    Enlace del recurso
    Pauli Manuscript Collection: Continuous groups in quantum mechanics, 1) Continuous Groups and their associated Lie Algebras, 2) Representation Theory of Continuous Groups
  6. 1346
    “…Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. …”
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    Online Artículo Texto
    A Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) Study on Ornithine Cyclodeaminase (OCD): A Tale of Two Iminiums
  7. 1347
    por Fu, Chien-wei, Lin, Thy-Hou
    Publicado 2017
    “…Accurate prediction of SOMs on drug molecules will assist the search for drug leads during the optimization process. Here, some quantum mechanics features such as the condensed Fukui function and attributes from circular fingerprints (called Molprint2D) are computed and classified using the support vector machine (SVM) for predicting some potential SOMs on a series of drugs that can be metabolized by FMO enzymes. …”
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    Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors
  8. 1348
    por Gentili, Pier Luigi
    Publicado 2021
    “…The new link that is established between fuzzy logic, neuroscience, and quantum mechanics through Bayesian probability could spark new ideas for the development of artificial intelligence and unconventional computing.…”
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    Online Artículo Texto
    Establishing a New Link between Fuzzy Logic, Neuroscience, and Quantum Mechanics through Bayesian Probability: Perspectives in Artificial Intelligence and Unconventional Computing
  9. 1349
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    Identification of novel TMPRSS2 inhibitors for COVID-19 using e-pharmacophore modelling, molecular docking, molecular dynamics and quantum mechanics studies
  10. 1350
    Publicado 2020
    “…XP docking and QPLD provides strong potential lead compounds, that perfectly fits inside the binding pocket. Quantum mechanical studies expose that, substrate and leads have similar electron donor ability in the head regions, that allocates tight binding inside the substrate-binding pocket. …”
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    High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3
  11. 1351
    por Rogers, T. Ryan, Wang, Feng
    Publicado 2017
    Materias: “…Special Topic: From Quantum Mechanics to Force Fields…”
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    Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces
  12. 1352
    “…[Image: see text] The present study successfully implemented the ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism for the investigation of structural and dynamical properties of hydrated cobalt–porphyrin complexes. …”
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    Deciphering Structural and Dynamical Properties of Hydrated Cobalt Porphyrins via Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation
  13. 1353
    “…In response to a comment by Chris Rourk on our article Computing the Integrated Information of a Quantum Mechanism, we briefly (1) consider the role of potential hybrid/classical mechanisms from the perspective of integrated information theory (IIT), (2) discuss whether the (Q)IIT formalism needs to be extended to capture the hypothesized hybrid mechanism, and (3) clarify our motivation for developing a QIIT formalism and its scope of applicability.…”
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    Reply to Rourk, C. Comment on “Albantakis et al. Computing the Integrated Information of a Quantum Mechanism. Entropy 2023, 25, 449”
  14. 1354
    “…The accuracy of calculations can be further improved by incorporating quantum mechanical (QM) methods into generating system-specific force fields through reparameterizing ligand partial charges in the bound state. …”
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    QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations
  15. 1355
    por Zhang, Zheng, Eloge, Josh, Florián, Jan
    Publicado 2014
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    Quantum Mechanical Analysis of Nonenzymatic Nucleotidyl Transfer Reactions: Kinetic and Thermodynamic Effects of β–γ Bridging Groups of dNTP Substrates
  16. 1356
    “…Two advanced quantitative measures in qHNMR were applied to derive quantities from complex and/or overlapping resonances: a quantum mechanical (QM) method (QM-qHNMR) that employs (1)H iterative full spin analysis, and a non-QM method that uses linear peak fitting algorithms (PF-qHNMR). …”
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    Evolution of Quantitative Measures in NMR: Quantum Mechanical qHNMR Advances Chemical Standardization of a Red Clover (Trifolium pratense) Extract
  17. 1357
    “…In this study, due to the positive charge on the imidazole ring of the designed ligands and also, the presence of heme iron in the active site of the enzyme, it was decided to optimize the ligand inside the protein to obtain more realistic atomic charges for it. Quantum mechanical/molecular mechanical (QM/MM) method was used to obtain more accurate atomic charges of ligand for docking calculations by considering the polarization effects of CYP19 on ligands. …”
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    Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents
  18. 1358
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    Quantum Mechanisms of Electron and Positron Acceleration through Nonlinear Compton Scatterings and Nonlinear Breit-Wheeler Processes in Coherent Photon Dominated Regime
  19. 1359
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    Cospatial σ-Hole and Lone Pair Interactions of Square-Pyramidal Pentavalent Halogen Compounds with π-Systems: A Quantum Mechanical Study
  20. 1360
    “…Therefore, we performed molecular docking, molecular dynamics (MD) simulations, and quantum mechanical calculations to elucidate agonist and antagonist dynamic binding patterns in ERα. 17β-estradiol (E2) and 4-hydroxytamoxifen (OHT) were docked in the ligand binding pockets of the agonist and antagonist bound ERα. …”
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    Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations
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