Library

X
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
    Electronic Resource
    Electronic Resource
    Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations (1998)
    Springer
    Theoretical chemistry accounts 100 (1998), S. 307-313 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Macromolecular systems ; Molecular dynamics ; Quantum mechanics ; Molecular mechanics ; Frequencies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. A technique for implementing the integrated molecular orbital and molecular mechanics (IMOMM) methodology developed by Maseras and Morokuma that is used to perform combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, frequency calculations and simulations of macromolecules including explicit solvent is presented. Although the IMOMM methodology is generalized to any coordinate system, the implementation first described by Maseras and Morokuma requires that the QM and MM gradients be transformed into internal coordinates before they are added together. This coordinate transformation can be cumbersome for macromolecular systems and can become ill-defined during the course of a molecular dynamics simulation. We describe an implementation of the IMOMM method in which the QM and MM gradients are combined in the cartesian coordinate system, thereby avoiding potential problems associated with using the internal coordinate system. The implementation can be used to perform combined QM/MM molecular dynamics simulations and frequency calculations within the IMOMM framework. Finally, we have examined the applicability of thermochemical data derived from IMOMM framework. Finally, we have examined the applicability of thermochemical data derived from IMOMM frequency calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050391
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    On the calculation of multiplet energies by the hartree-fock-slater method (1977)
    Springer
    Theoretical chemistry accounts 43 (1977), S. 261-271 
    Details
    ISSN: 1432-2234
    Keywords: Multiplet energies ; Calculation by the Hartree-Fock-Slater method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It is shown that a consistent application of the p 1/3 approximation of the Hartree-Fock-Slater method requires the use of one specific procedure, the sum method, for the calculation of the energy E s 1 of singlet excited states of closed shell molecules. Further, E s 1 is found to be in reasonable agreement with experiment for a number of molecules, contrary to the energy E s 2 obtained according to another method discussed in the literature. The calculation of other multiplet splittings than singlet-triplet in the Hartree-Fock-Slater method is also considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551551
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Doxycyclin – das vergessene Antibiotikum (2000)
    Springer
    Medizinische Klinik 95 (2000), S. 629-631 
    Details
    ISSN: 1615-6722
    Keywords: Schlüsselwörter Doxycyclin ; Antimikrobielle Aktivität ; Therapieresistenz ; Epidemiologie ; Therapiekosten ; Key Words Doxycycline ; Antimicrobial activity ; Resistance to therapy ; Epidemiology ; Costs of treatment
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Abstract Background: Doxycycline is an broad-spectrum antimicrobial agent, it remains an inexpensive alternative for the treatment of community-acquired respiratory infections and urinary tract infections. Despite these clinical data the use of doxycycline has decreased during the last years. Pharmacology: Adverse effects and resistance to therapy are infrequent and not different to fluoroquinolones and macrolide antibiotics. Gastrointestinal and phototoxic side effects are of importance. After oral administration 75% will be absorbed and largely eliminated by the hepatic and intestinal way. Contraindications are severe liver dysfunction and treatment in childhood. Clinical Indications: Bacterial resistance to doxycycline has a low incidence in Germany. A therapeutic success can be expected in respiratory and urinary tract infections in about 80%. Doxycycline is the drug of choice for treating infections caused by Rickettsia, Borrelia, Ehrlichia. It shows good activity against Plasmodium falciparum as one part in a combination therapy. Daily costs of therapy are low, in oral administration DM 0,80 per day, in i. v. administration DM 22,- per day. Conclusion: Despite competition from new antibiotics, doxycycline can retain an important place in the treatment of many infectious diseases.
    Notes: Zusammenfassung Hintergrund: Doxycyclin ist ein gut wirksames Breitspektrumantibiotikum, das für die Therapie ambulant erworbener respiratorischer Infektionen sowie Harnwegsinfektionen eine kostengünstige Alternative darstellt, in den letzten Jahren jedoch stark vermindert in der klinischen Praxis eingesetzt wird. Pharmakologie: Nebenwirkungsrate und Therapieversagen bei kalkulierter antibiotischer Therapie liegen nicht höher als bei Chinolonen oder Makrolidantibiotika. Gastrointestinale und phototoxische Nebenwirkungen sind zu beachten. Nach oraler Gabe wird Doxycyclin zu 75% resorbiert und überwiegend hepatisch und intestinal ausgeschieden. Kontraindikationen für Doxycyclin sind schwere Leberfunktionsstörungen; bei Patienten im Kindesalter sollte es ebenfalls nicht eingesetzt werden. Klinische Indikationen: Die Resistenzsituation in Deutschland zeigt für Doxycyclin nur geringe Empfindlichkeitsverluste. Ein Therapieerfolg bei Atemwegs- und Harnwegsinfektionen kann in etwa 80% erwartet werden. Bei Erkrankungen durch Rickettsien, Borrelia, Ehrlichia, aber auch Plasmodium falciparum (in Kombination) ist Doxycyclin als Therapeutikum der ersten Wahl anzusehen. Die Tagestherapiekosten sind mit DM 0,80 für die orale und DM 22,- für die intravenöse Applikation vergleichsweise niedrig. Schlussfolgerung: Neben den neuen Antibiotika hat Doxycyclin einen festen Platz in der Behandlung verschiedener Infektionskrankheiten.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/PL00002075
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...