Library

feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    ISSN: 1434-4475
    Keywords: RNA secondary structures ; RNA free energies ; Value landscapes ; Autocorrelation functions ; Correlation lengths
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung RNA-Sekundärstrukturen werden aus den Primärsequenzen mit Hilfe eines Computeralgorithmus berechnet, welcher einem Kriterium minimaler freier Energien folgt. Freie Energien, Replikations- oder Abbaugeschwindigkeitskonstanten werden aus den Sekundärstrukturen berechnet. Man kann daher diese Eigenschaften als komplizierte Funktionen der Sequenzen auffassen, deren Zahlenwerte durch Vermittlung der Sekundärstrukturen erhalten werden. Diese Funktionen induzieren hochkomplexe Bewertungslandschaften im Raum der Sequenzen. Die Landschaften werden mit Hilfe von Irrflugtechniken analysiert. Im einzelnen werden Autokorrelationsfunktionen und Korrelationslängen berechnet. Die freien Energie-Landschaften sind vom AR(1) Typ. Die von den Reaktionsgeschwindigkeitskonstanten abgeleiteten Landschaften stellten sich hingegen als komplexer heraus. Zusätzlich werden die Bewertungslandschaften auch noch mit Hilfe vonGradient undAdaptive Walks untersucht, um mehr Einblick in ihre komplexe Struktur zu gewinnen.
    Notes: Summary RNA secondary structures are computed from primary sequences by means of a folding algorithm which uses a minimum free energy criterion. Free energies as well as replication and degradation rate constants are derived from secondary structures. These properties can be understood as highly sophisticated functions of the individual sequences whose values are mediated by the secondary structures. Such functions induce complex value landscapes on the space of sequences. The landscapes are analysed by random walk techniques, in particular autocorrelation functions and correlation lengths are computed. Free energy landscapes were found to be of AR(1) type. The rate constant landscapes, however, turned out to be more complex. In addition, gradient and adaptive walks are performed in order to get more insight into the complex structure of the landscapes.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 40 (1975), S. 323-341 
    ISSN: 1432-2234
    Keywords: Ion solvation ; Ion-molecule complexes ; SCF energy partitioning ; Electrostatic energies ; Molecular polarization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio SCF calculations on the interaction of Li+ cation with H2O and H2CO using two basis sets are presented. Partitioning of SCF energies of interaction into Coulomb-, exchange- and delocalization energies has been performed. Coulomb- and delocalization energies are compared with classical electrostatic and polarization energies. A detailed analysis of the calculated wave functions demonstrates that in the complexes investigated here, charge transfer is of minor importance only. Polarization of the molecules in the strong inhomogeneous field of the cation leads to complicated electron density rearrangements which can be interpreted most easily in terms of polarization of individual localized MO's.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 42 (1976), S. 5-11 
    ISSN: 1432-2234
    Keywords: Ion-molecule complexes ; Pseudopotentials ; Intermolecular interaction ; Core polarization energies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Pseudopotential calculations on some cation-molecule complexes — Li+, Na+, K+/H2O, H2CO — are presented. Despite a rather crude approximation of Coulomb and exchange potentials a reasonably correct description of binding energies and intermolecular distances is obtained. The inclusion of core polarization by a classical approximation does not change the calculated values very much, nevertheless the errors are reduced somewhat.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...