Materias dentro de su búsqueda.
Mostrando 1,301 - 1,320 Resultados de 4,830 Para Buscar '"quantum mechanics"', tiempo de consulta: 0.18s Limitar resultados
  1. 1301
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials
  2. 1302
    “…[Image: see text] The impact of an 8-oxoguanine (8oxoG) defect on the redox properties of DNA within the nucleosome core particle (NCP) was investigated employing hybrid quantum mechanical/molecular mechanics (QM/MM) molecular dynamics simulations of native and 8oxoG-containing NCP systems with an explicit representation of a biologically relevant environment. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations
  3. 1303
    “…In the present contribution, formation and hydrolysis of glycine oligopeptides occurring on a cluster model of sanidine feldspar (001) surface have been simulated by quantum mechanical methods. Results indicate that the catalytic interplay between Lewis and Brønsted sites both present at the sanidine surface, in cooperation with the London forces acting between the biomolecules and the inorganic surface, plays a crucial role to: i) favour the condensation of glycine to yield oligopeptides as reaction products; ii) inhibit the hydrolysis of the newly formed oligopeptides. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Texto
    Formation versus Hydrolysis of the Peptide Bond from a Quantum-mechanical Viewpoint: The Role of Mineral Surfaces and Implications for the Origin of Life
  4. 1304
    “…[Image: see text] Quantum mechanical semiempirical comparative binding energy analysis calculations have been carried out for a series of protein kinase B (PKB) inhibitors derived from fragment- and structure-based drug design. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Texto
    Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
  5. 1305
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Correction: Peptide Bond Distortions from Planarity: New Insights from Quantum Mechanical Calculations and Peptide/Protein Crystal Structures
  6. 1306
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid
  7. 1307
    “…This reaction is thought to occur by an acid–base mechanism involving the glucosamine-6-phosphate cofactor and G40 residue. Herein quantum mechanical/molecular mechanical free energy simulations and pK(a) calculations, as well as experimental measurements of the rate constant for self-cleavage, are utilized to elucidate the mechanism, particularly the role of G40. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Role of the Active Site Guanine in the glmS Ribozyme Self-Cleavage Mechanism: Quantum Mechanical/Molecular Mechanical Free Energy Simulations
  8. 1308
    “…[Image: see text] In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies
  9. 1309
    “…We performed steered molecular dynamics (SMD) and umbrella sampling simulations of Cl(−) ion migration through the transmembrane domain of a prototypical E. coli CLC Cl(−)/H(+) antiporter by employing combined quantum-mechanical (QM) and molecular-mechanical (MM) calculations. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Chloride Ion Transport by the E. coli CLC Cl(−)/H(+) Antiporter: A Combined Quantum-Mechanical and Molecular-Mechanical Study
  10. 1310
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Detailed quantum mechanical, molecular docking, QSAR prediction, photovoltaic light harvesting efficiency analysis of benzil and its halogenated analogues
  11. 1311
    “…Following this idea, here we focus on the comparison between general-purpose transferable force-fields (FFs), directly available from existing databases, and specific quantum mechanical derived FFs (QMD-FFs), obtained in this work through the Joyce procedure. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex
  12. 1312
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization
  13. 1313
    “…This behavior is amplified upon protonation of the etheno ring (εdCH(+)). Quantum mechanical calculations show that the lowest energy state ππ*1 is responsible for the fluorescence and that the main nonradiative decay pathway to the ground state goes through an ethene-like conical intersection, involving the out-of-plane motion of the C5 and C6 substituents. …”
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations
  14. 1314
    Enlace del recurso
    Enlace del recurso
    Enlace del recurso
    Online Artículo Texto
    Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach
  15. 1315
    por Cahn, Sidney B.
    Publicado 1997
    Tabla de Contenidos: “…Thermodynamics, statistical physics, and quantum mechanics.…”
    Libro
    A guide to physics problems : thermodynamics, statistical physics, and quantum mechanics
  16. 1316
    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 1, manuscript
  17. 1317
    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 2, manuscript
  18. 1318
    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 3, manuscript
  19. 1319
    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 4, manuscript
  20. 1320
    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 5, manuscript
Herramientas de búsqueda: RSS