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Anzahl der Einträge: 21.

Tayefeh, Sascha ; Kloss, T. ; Thiel, Gerhard ; Hertel, Brigitte ; Moroni, Anna ; Kast, Stefan Michael :
Molecular dynamics simulation of the cytosolic mouth in Kcv-type potassium channels.
In: Biochemistry, 46 pp. 4826-4839.
[Artikel], (2007)

Kast, Stefan Michael ; Hauptmann, Wilf ; Schilling, B. :
Design of reduced molecular models by integral equation theory.
In: Chemical Physics Letters, 418 pp. 202-207.
[Artikel], (2006)

Hertel, Brigitte ; Tayefeh, Sascha ; Mehmel, Mario ; Kast, Stefan Michael ; Etten, James L. van ; Moroni, Anna ; Thiel, Gerhard :
Elongation of outer transmembrane domain alters function of miniature K+ channel Kcv.
In: Journal of membrane biology, 210 pp. 21-29.
[Artikel], (2006)

Kast, K. M. ; Brickmann, Jürgen ; Kast, Stefan Michael ; Berry, R. S. :
Binary phases of alipatic N-oxides and water : force field development and molecular dynamics simulation.
In: Journal of physical chemistry A, 107 pp. 5342-5351.
[Artikel], (2003)

Kast, Stefan Michael :
Free energies from integral equation theories : enforcing path independence.
In: Physica review E, 67 041203.
[Artikel], (2003)

Kast, Stefan Michael ; Schmidt, Karl Friedemann ; Schilling, Bernd :
Integral equation theory for correcting truncation errors in molecular simulations.
In: Chemical Physics Letters, 367 pp. 398-404.
[Artikel], (2003)

Jäger, Robert ; Kast, Stefan Michael ; Brickmann, Jürgen :
Parametrization strategy for the MOIFESD concept : quantitative surface representation of local hydrophobicity.
In: Journal of chemical information and computer sciences, 43 pp. 237-247.
[Artikel], (2003)

Hauptmann, Sven ; Dufner, H. ; Brickmann, Jürgen ; Kast, Stefan Michael ; Berry, S. M. :
Potential energy function for apatites.
In: Physical chemistry chemical physics, 5 pp. 635-639.
[Artikel], (2003)

Müller, M. ; Kast, Stefan Michael ; Bär, Hans-Jürgen ; Brickmann, Jürgen :
Thionine in zeolite NaY : potential energy surface analysis and the identification of adsorption sites.
In: Host guest systems based on nanoporous crystals / Franco Laeri ... (eds.).- Weinheim : Wiley-VCH, 2003, S. 324-338
[Artikel], (2003)

Kast, Stefan Michael :
Efficient quantitative prediction of structural and thermodynamic condensed phase properties.
Technische Univ. Darmstadt , Darmstadt
[Habilitation], (2002)

Zahn, Dirk ; Schilling, Bernd ; Kast, Stefan Michael :
Enhancement of the Wolf damped Coulomb potential : static, dynamic, and dielectric properties of liquid water from molecular simulation.
In: Journal of physical chemistry B, 106 pp. 10725-10732.
[Artikel], (2002)

Schmidt, Karl Friedemann ; Kast, Stefan Michael :
Hybrid integral equation/MonteCarlo approach to complexation thermodynamics.
In: Journal of physics B, 106 pp. 6289-6297.
[Artikel], (2002)

Zahn, Dirk ; Schmidt, Karl Friedemann ; Kast, Stefan Michael ; Brickmann, Jürgen :
Quantum/classical investigation of amide protonation in aqueous solution.
In: Journal of physical chemistry A, 106 pp. 7807-7812.
[Artikel], (2002)

Müller, Marco ; Kast, Stefan Michael ; Bär, Hans-Jürgen ; Brickmann, Jürgen :
Theoretical study of adsorption sites and thermodynamics of thionic in zeolite NaY.
In: Physical chenistry chemical physics (PCCP), 4 pp. 4212-4217.
[Artikel], (2002)

Kast, Stefan Michael :
Combinations of simulation and integral equation theory.
In: Physical chemistry chemical physics, 3 pp. 5087-5092.
[Artikel], (2001)

Jäger, Robert ; Kast, Stefan Michael :
Fast prediction of hydration free energies from molecular interaction fields.
In: Journal of molecular graphics and modelling, 20 pp. 123-131.
[Artikel], (2001)

Marhöfer, Richard J. ; Kast, K. M. ; Schilling, B. ; Bär, H.-J. ; Kast, Stefan Michael ; Brickmann, J. :
Molecular dynamics simulations of tertiary systems of cellohexaose/aliphatic N-oxide/water.
In: Macromolecular chemistry and physics, 201 pp. 2003-2007.
[Artikel], (2000)

Müller, Marco ; Bär, H.-J. ; Kast, Stefan Michael ; Brickmann, J. :
Ab initio localization of adsorption sites in guest/host systems: application to the system thionine in zeolite NaY.
In: Chemical physics letters, 311 pp. 485-490.
[Artikel], (1999)

Dufner, H. ; Schlenkrich, ; Kast, Stefan Michael ; Brickmann, J. :
Ewald summation versus direct summation of shifted-force potentials for the calculation of electrostatic interactions in solids: a quantitative study.
In: Journal of computational chemistry. 18 (1997), S. 660-676
[Artikel], (1997)

Kast, Stefan Michael ; Berry, ; Brickmann, J. :
The interplay between quantum chemistry and molecular dynamics simulations.
In: Conceptual perspectives in quantum chemistry. S. 195-223 Kluwer , Dordrecht
[Anderes], (1997)

Zachmann, Carl-Dieter ; Kast, Stefan Michael ; Brickmann, J. :
Quantification and visualization of molecular surface flexibility.
In: Journal of molecular graphics. 13 (1995), S. 89-97
[Artikel], (1995)

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