ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

feed icon rss

Ihre E-Mail wurde erfolgreich gesendet. Bitte prüfen Sie Ihren Maileingang.

Leider ist ein Fehler beim E-Mail-Versand aufgetreten. Bitte versuchen Sie es erneut.

Vorgang fortführen?

Exportieren
Filter
  • 2020-2022  (15)
  • 2015-2019  (59)
  • 1995-1999  (39)
  • 1
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 10679-10692 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: In order to reduce computational effort and to allow for the use of periodic boundary conditions, electrostatic interactions in explicit solvent simulations of molecular systems do not obey Coulomb's law. Instead, a number of "effective potentials" have been proposed, including truncated Coulomb, shifted, switched, reaction-field corrected, or Ewald potentials. The present study compares the performance of these schemes in the context of ionic solvation. To this purpose, a generalized form of the Born continuum model for ion solvation is developed, where ion–solvent and solvent–solvent interactions are determined by these effective potentials instead of Coulomb's law. An integral equation is formulated for calculating the polarization around a spherical ion from which the solvation free energy can be extracted. Comparison of the polarizations and free energies calculated for specific effective potentials and the exact Born result permits an assessment of the accuracy of these different schemes. Additionally, the present formalism can be used to develop corrections to the ionic solvation free energies calculated by molecular simulations implementing such effective potentials. Finally, an arbitrary effective potential is optimized to reproduce the Born polarization. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 2
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 6117-6134 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Different schemes for treating the electrostatic interactions in molecular dynamics simulations are investigated: charge-group truncation with or without reaction-field correction, atomic truncation with or without reaction-field correction, and Ewald summation. When a reaction-field correction is applied, the influence of the size of the radius selected for the spherical boundary to the continuum is also considered. The different schemes are applied to simple point charge water simulations, and simulated energetic, transport, structural, and dielectric properties are compared. It is concluded that (i) the inclusion of a reaction-field correction in a charge-group truncation scheme induces significant changes in different types of properties, and that a number of properties are not identical to those observed using the Ewald scheme, (ii) when the reaction-field correction is included in an atomic truncation scheme instead, the agreement with the Ewald results is in general improved, and (iii) the increase (decrease) of the radius of the boundary to the continuum by 0.1 (nm) with respect to the cutoff radius induces in both cases a degradation of the simulated properties. Special attention is paid to the calculation of the dielectric permittivity from the simulations. Due to the finite size of the statistical ensembles considered, this property is not assumed to be isotropic, and the degree of anisotropy is used instead as a test for convergence. Since the incorporation of the reaction-field correction into an atomic truncation scheme leads, when systems of high dielectric permittivity are considered, to electrostatic interactions which implicitly contain a (physically reasonable) shifting function and properties which are comparable to those obtained using the Ewald method, this scheme is a clear improvement over a charge-group-based truncation when a reaction-field correction is used in molecular dynamics simulations of noncharged systems. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 3
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 1856-1872 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The use of Ewald and related methods to handle electrostatic interactions in explicit-solvent simulations of solutions imposes an artificial periodicity on systems which are inherently nonperiodic. The consequences of this approximation should be assessed, since they may crucially affect the reliability of those computer simulations. In the present study, we propose a general method based on continuum electrostatics to investigate the nature and magnitude of periodicity-induced artifacts. As a first example, this scheme is applied to the solvation free-energy of a spherical ion. It is found that artificial periodicity reduces the magnitude of the ionic solvation free-energy, because the solvent in the periodic copies of the central unit cell is perturbed by the periodic copies of the ion, thus less available to solvate the central ion. In the limit of zero ionic radius and infinite solvent permittivity, this undersolvation can be corrected by adding the Wigner self-energy term to the solvation free-energy. For ions of a finite size or a solvent of finite permittivity, a further correction is needed. An analytical expression for this correction is derived using continuum electrostatics. As a second example, the effect of artificial periodicity on the potential of mean force for the interaction between two spherical ions is investigated. It is found that artificial periodicity results in an attractive force between ions of like charges, and a repulsive force between ions of opposite charges. The analysis of these two simple test cases reveals that two individually large terms, the periodicity-induced perturbations of the Coulomb and solvation contributions, often cancel each other significantly, resulting in an overall small perturbation. Three factors may prevent this cancellation to occur and enhance the magnitude of periodicity-induced artifacts: (i) a solvent of low dielectric permittivity, (ii) a solute cavity of non-negligible size compared to the unit cell size, and (iii) a solute bearing a large overall charge. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 4
    ISSN: 1574-6968
    Quelle: Blackwell Publishing Journal Backfiles 1879-2005
    Thema: Biologie
    Notizen: A strain of Proteus mirabilis resistant to β-lactams, including cefoxitin, was isolated from the urine of a woman from Tunisia. Its antibiotic susceptibility pattern and that of the Escherichia coli transconjugant suggested the presence of an AmpC-type β-lactamase. Two bands of β-lactamase activity (pI 5.4 and 9.2) were detected by isoelectric focusing. The nucleotide sequence of the gene encoding the AmpC-type enzyme was determined. The deduced amino acid sequence was 98–99% identical to CMY-3 and to those of the plasmid-mediated AmpC-type β-lactamases originated from Citrobacter freundii and 97% identical to the chromosome-encoded β-lactamase of a Tunisian clinical isolate of C. freundii. This enzyme differs from CMY-2 by one substitution (Arg for Trp at position 221) and from CMY-3 by two substitutions (Glu for Gly at position 42 and Ser for Asn at position 363) and we propose the denomination CMY-4.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 5
    Digitale Medien
    Digitale Medien
    Springer
    Foundations of science 2 (1997), S. 263-292 
    ISSN: 1572-8471
    Schlagwort(e): Climate change ; Mitigation ; Greenhouse gas emission ; Control ; Precautionary principle ; Precaution ; Decision making ; Uncertainty ; Feedbacks
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Allgemeine Naturwissenschaft
    Notizen: Abstract Taking precautions to prevent harm. Whether principe de précaution, Vorsorgeprinzip, føre-var prinsippet, or försiktighetsprincip, etc., the precautionary principle embodies the idea that public and private interests should act to prevent harm. Furthermore, the precautionary principle suggests that action should be taken to limit, regulate, or prevent potentially dangerous undertakings even in the absence of absolute scientific proof. Such measures also naturally entail taking economic costs into account. With the environmental disasters of the 1980s, the precautionary principle established itself as an operational concept. On the eve of the 1997 Climate Summit in Kyoto, precaution, as the precautionary principle is often referred to, has now become a key legal principle in environmental law, in general, and in current international climate negotiations, in particular, attempts to understand why. It examines in turn the natural affinity between the precautionary principle and climate change, reviews a series of issues which the principle raises, and discusses avenues which it opens paper, climate change fulfills the theoretical requirements set for the application of the precautionary principle. It comes as no surprise that the actual application of the precautionary principle in the context of climate change raises high political stakes. As a result, climate change science, in particular, and science, in general, is under the fire of politically-motivated scientific skeptics. Thus, by way of the counter-measures which must be put into effect, the precautionary principle calls for a greater sense of responsibility on the part of scientists and the public at large. Specifically, from scientists, it demands perseverance in rigor, excellence in communication, and committment to education. However, even if special efforts are made to implement the precautionary principle in the context of climate change, the success of climate change mitigation will constitute no test of the validity, the usefulness, or the efficiency of the precautionary principle. Indeed, the degree to which climate change mitigation succeeds only provides a measure of our kind's ability to manage responsibly the global commons which we inherited from our ancestors and which our generation enjoys, the global commons which we will pass on to today's children and to generations to come.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 6
    Digitale Medien
    Digitale Medien
    Springer
    Foundations of physics 25 (1995), S. 91-111 
    ISSN: 1572-9516
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract First, the demonstration of Bell's theorem, i.e., of the nonlocal character of quantum theory, is spelled out using the EPR criterion of reality as premises and a gedankenexperiment involving two particles. Then, the EPR criterion is extended to include quantities predicted almostwith certainty, and Bell's theorem is demonstrated on these new premises. The same experiment is used but in conditions that become possible in real life, without the requirements of ideal efficiencies and zero background. Very high efficiencies and low background are needed, but these requirements may be met in the future.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 7
    ISSN: 1420-9136
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 8
    Digitale Medien
    Digitale Medien
    Springer
    Climatic change 34 (1996), S. 223-230 
    ISSN: 1573-1480
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Geologie und Paläontologie , Physik
    Notizen: Abstract Environmental crises provide ecology with a new impetus. Indeed, acid rain, massive changes in land-use, and the prospect of global climate change are giving the study of ecosystems a new meaning and new mandates. Careful natural history descriptions are no longer sufficient for evaluating potential impacts of changing environmental conditions. Understanding how ecosystems work has become a priority. The present paper investigates the role of water stress as an agent of rapid vegetation change. A sensitivity study is performed to explore the issue. Environmental changes are imposed, rather than obtained from atmospheric general circulation model (GCM) output, to facilitate the interpretation of the results, to enable the identification of generic patterns, in particular, critical thresholds, and to foster the understanding of underlying processes. A physically- and physiologically-based, climatically-sensitive, numerical simulation model of forest dynamics, the Energy, Water, and Momentum Exchange and Ecological Dynamics (EXE) model, is used for this purpose. The results of the sensitivity analysis undertaken with EXE document the interplay between physical and physiological feedbacks and ecological forest responses to climatic changes. Moreover, they explain the relative importance of temperature, water, and nitrogen limitations, indicating that water stress is responsible for some of the fastest vegetation changes.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 9
    Digitale Medien
    Digitale Medien
    Springer
    Molecular genetics and genomics 262 (1999), S. 239-249 
    ISSN: 1617-4623
    Schlagwort(e): Key wordsArabidopsis thaliana ; Mismatch repair ; Phylogenetic analysis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie
    Notizen: Abstract By using degenerate oligonucleotides based on the sequence homology between known MutS homologues, three MSH cDNAs belonging to the MSH2, MSH3 and MSH6 families, as defined in eukaryotes, have been isolated from Arabidopsis thaliana (ecotype Columbia). Genomic sequences for two of these genes (AtMSH2 and AtMSH6-2) were also isolated and determined, whereas the genomic sequence of AtMSH3 was obtained through the Arabidopsis sequencing project, as was the sequence of a second, distinct AtMSH6 homologue (AtMSH6-1). Comparative analysis of the AtMSH2 Landsberg erecta genomic sequence (reported here) and the previously described AtMSH2 Columbia allele revealed several polymorphisms, including the presence of a small, transposon-like element in the 3′ untranscribed region of the former allele. Arabidopsis is the first organism to show such divergence of two AtMSH6 genes; the divergence is strongly supported by sequence data and phylogenetic analysis. Southern analysis revealed that the three genes we have isolated exist as single copies, and genetic mapping indicated that AtMSH2 and AtMSH6-2 both reside on chromosome III. Finally, expression of these three genes could only be observed in suspensions of A. thaliana cells. Such a cell suspension divides actively after subculture, and the AtMSH genes are most strongly expressed at this stage.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
  • 10
    Digitale Medien
    Digitale Medien
    Springer
    International journal of fracture 93 (1998), S. 13-38 
    ISSN: 1573-2673
    Schlagwort(e): Dynamic fracture ; spectral method ; interface ; boundary integral method.
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Maschinenbau
    Notizen: Abstract We present a numerical scheme specially developed for 2D and 3D dynamic debonding problems. The method, referred to as spectral scheme, allows for a precise modeling of stationary and/or spontaneously expanding interfacial cracks of arbitrary shapes and subjected to an arbitrary combination of time- and space-dependent loading conditions. It is based on a spectral representation of the elastodynamic relations existing between the displacement components along the interface plane and the corresponding dynamic stresses. A general stress-based cohesive failure model is introduced to model the spontaneous progressive failure of the interface. The numerical scheme also allows for the introduction of a wide range of contact relations to model the possible interactions between the fracture surfaces. Simple 2D problems are used to investigate the accuracy and stability of the proposed scheme. Then, the spectral method is used in various 2D and 3D interfacial fracture problems, with special emphasis on the issue of the limiting speed for a spontaneously propagating debonding crack in the presence of frictional contact.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
Schließen ⊗
Diese Webseite nutzt Cookies und das Analyse-Tool Matomo. Weitere Informationen finden Sie hier...