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  • 1
    Electronic Resource
    Electronic Resource
    Thermodynamics of diatomic guests in .beta.-quinol clathrates (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 3794-3799 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100346a082
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  • 2
    Electronic Resource
    Electronic Resource
    Dynamic simulations of water at constant chemical potential (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 1333-1342 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462169
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  • 3
    Electronic Resource
    Electronic Resource
    A theoretical study of the inclusion complexes of β-quinol (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 968-974 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermodynamics and dynamics of clathrate inclusion complexes of β-quinol with rare gas atoms are considered and compared to previous experimental results. Many of the thermodynamic properties are found to be explainable within a harmonic approximation if one considers the flexibility of the host lattice. Dynamic simulations indicate a splitting of the low frequency motions caused by the local anisotropy of the β-quinol clathrate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455166
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  • 4
    Electronic Resource
    Electronic Resource
    On the correlation between like ion pairs in water (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 4046-4047 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The consequences of the subtle balance of intermolecular forces for like charge interionic correlations in solution are considered. The potential of mean force (PMF) for Cl−–Cl− and Na+–Na+ ion pairs using simple point charge (SPC and SPC/E) water models are examined in detail, and it is demonstrated that the results depend qualitatively on the details of the model. Features in the ion–ion cavity potential are shown to be responsible for much of the observed sensitivity with respect to parameters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461859
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  • 5
    Electronic Resource
    Electronic Resource
    Peptides in ionic solutions: A comparison of the Ewald and switching function techniques (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 8430-8441 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The methodological dependence of observed ion–peptide associations in molecular dynamics simulations is investigated. We compare the results from several simulations of a pentapeptide in explicit solvent and salt ions which differ in the their treatment of the long ranged electrostatic interactions. Results for both the Ewald and switching function techniques are presented. It was found that there were important differences between the two methods for the water dipole–dipole temporal and spatial correlations, total dipole moment fluctuations, and self-diffusion constants. Electrostatic potentials calculated in the region of the peptide are also used to illustrate the large differences that can arise from different treatments of the electrostatic interactions. It appears that the switching function distorts the molecular electrostatic potential experienced by the salt ions to such a degree that their behaviour becomes highly dependent on the initial conditions. In summary, the use of a switching function is not recommended for the simulation of ions and their interactions with biomolecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461272
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  • 6
    Electronic Resource
    Electronic Resource
    A theory of the interionic structure of graphite intercalation synthetic metals: Variations with respect to interactions and state (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1042-1048 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A statistical mechanical theory is developed and applied to study the structural effects that the thermodynamic state of alkali ions have on graphite intercalation compounds. The system considered is that of second stage Rb–graphite. Two-dimensional diffraction patterns are computed and compared with experimental measurements. Sensitivity to model parameters are considered. A low order density functional expansion is found to adequately describe the interionic structure of the system modeled as a two-dimensional one component plasma in an anisotropic external field.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455255
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  • 7
    Electronic Resource
    Electronic Resource
    A site–site theory for finite concentration saline solutions (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 7656-7666 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A liquid state theory based on site–site integral equations is constructed to have the asymptotics given by angular expansion theory. This results in a theory which shows dielectric consistency, e.g., the dielectric constant as viewed from the solvent is the same as that viewed by the ions. Such consistency is lacking in other extended reference interaction site model (XRISM)-based theories and leads to unrealistic structural predictions. The Kirkwood–Buff route to thermodynamics is used and allows a physical partitioning of the terms responsible for the solvation process. Sample results for a 1–1 salt are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463485
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  • 8
    Electronic Resource
    Electronic Resource
    Ewald artifacts in liquid state molecular dynamics simulations (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 4289-4293 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An investigation into the effects of the anisotropic nature of the Ewald potential for the treatment of long range electrostatic interactions in liquid solutions has been performed. The rotational potential energy surface for two simple charge distributions, and a small protein, have been studied under conditions typically implemented in current biomolecular simulations. A transition between hindered and free rotation is observed which can be modeled quantitatively for simple charge distributions. For most systems in aqueous solution, the transition involves an energy change well below kBT. It is argued that, for solvents with a reasonably high relative permittivity, Ewald artifacts will be small and in many cases may be safely ignored. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472246
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  • 9
    Electronic Resource
    Electronic Resource
    Quenched molecular dynamics simulations of tuftsin and proposed cyclic analogs (1992)
    s.l. : American Chemical Society
    Journal of medicinal chemistry 35 (1992), S. 2870-2881 
    Details
    ISSN: 1520-4804
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jm00093a021
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  • 10
    Electronic Resource
    Electronic Resource
    On the mechanism of HRV-14 antiviral compounds: slow growth as a conformational search procedure (1993)
    s.l. : American Chemical Society
    Journal of medicinal chemistry 36 (1993), S. 3489-3495 
    Details
    ISSN: 1520-4804
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/jm00075a001
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