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  • 1995-1999  (2)
  • 1965-1969
  • Keywords Computer Simulations, QM/MM Potentials, Density Functional Theory, Molecular Dynamics, Liquid Water  (1)
  • Keywords: Amides  (1)
  • Reaction mechanism  (1)
Datenquelle
Materialart
Erscheinungszeitraum
  • 1995-1999  (2)
  • 1965-1969
Jahr
Schlagwörter
  • 1
    Digitale Medien
    Digitale Medien
    A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water (1995)
    Springer
    Journal of molecular modeling 1 (1995), S. 196-201 
    Details
    ISSN: 0948-5023
    Schlagwort(e): Keywords Computer Simulations, QM/MM Potentials, Density Functional Theory, Molecular Dynamics, Liquid Water
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A hybrid NVE Molecular Dynamics simulation of liquid water is presented using a coupled Density Functional/Molecular Mechanics hamiltonian. The quantum subsystem is a single water molecule described by means of a triple-zeta quality basis set with polarization orbitals on oxygen and hydrogen atoms. Non-local exchange-correlation corrections are included self-consistently. The classical system is constituted by 128 classical TIP3P water molecules. Results are in reasonable agreement with experimental data and in particular a good description of the solute polarization is obtained. Large fluctuations of the instantaneous value of the dipole moment of the quantum molecule are predicted.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s008940050016
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  • 2
    Digitale Medien
    Digitale Medien
    The Hydrolysis Mechanism of Formamide Revisited: Comparison Between ab initio, Semiempirical and DFT Results (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 434-442 
    Details
    ISSN: 0948-5023
    Schlagwort(e): Keywords: Amides ; Hydrolysis ; Reaction mechanism ; Peptides ; Theoretical calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The hydrolysis of amides is a model reaction to study peptide hydrolysis. This process has been previously considered in the literature at the ab initio level. In this work, we revisit different reaction mechanisms (water-assisted, non-assisted, neutral and acid-catalyzed) with various theoretical methods : semiempirical, ab initio and Density Functional. The ab initio calculations are carried out at a computational level which is substantially higher than in previous studies. We describe the structure of the transition states and discuss the influence of the catalyst. We also compute the activation free energies for these processes at the Density Functional Theory level. Comparison of the methods allows to outline the main trends of these theoretical approaches which may be useful to design new computational strategies for investigating biological reaction mechanisms through the use of combined Quantum Mechanics/Molecular Mechanics methods.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s008940050061
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