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  • 1995-1999  (2)
  • 1965-1969
  • 1950-1954
  • Keywords Computer Simulations, QM/MM Potentials, Density Functional Theory, Molecular Dynamics, Liquid Water  (1)
  • Peptides  (1)
Source
Material
Years
  • 1995-1999  (2)
  • 1965-1969
  • 1950-1954
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    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
    Keywords: Keywords Computer Simulations, QM/MM Potentials, Density Functional Theory, Molecular Dynamics, Liquid Water
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050016
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    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
    Keywords: Keywords: Amides ; Hydrolysis ; Reaction mechanism ; Peptides ; Theoretical calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050061
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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