(as of 17.06.2010)

 

 

Peer-reviewed articles and book chapters

Published or in press

1.         C.-D. Zachmann, S. M. Kast, A. Sariban, J. Brickmann, "Self-Similarity of Solvent Accessible Surfaces of Biological and Synthetical Macromolecules", J. Comput. Chem. 14, 1290-1300 (1993).

2.         S. M. Kast, K. Nicklas, H.-J. Bär, J. Brickmann, "Constant Temperature Molecular Dynamics Simulations by Means of a Stochastic Collision Model. I. Noninteracting Particles", J. Chem. Phys. 100, 566-576 (1994).

3.         C.-D. Zachmann, S. M. Kast, J. Brickmann, "Quantification and Visualization of Molecular Surface Flexibility", J. Mol. Graphics 13, 89-97 (1995).

4.         J. Brickmann, S. M. Kast, H. Vollhardt, S. Reiling, "Trends in Molecular Dynamics Simulation Technique", in E. Yurtsever (ed.), Proceedings of the NATO Advanced Study Institute "Frontiers of Chemical Dynamics", Antalya, Series C: Mathematical and Physical Sciences 470, 217-253 (1995), Kluwer, Dordrecht, NL.

5.         S. M. Kast, J. Brickmann, "Constant Temperature Molecular Dynamics Simulations by Means of a Stochastic Collision Model. II. The Harmonic Oscillator", J. Chem. Phys. 104, 3732-3741 (1996).

6.         H. Dufner, S. M. Kast, J. Brickmann, M. Schlenkrich, "Ewald Summation Versus Direct Summation of Shifted-Force Potentials for the Calculation of Electrostatic Interactions in Solids: A Quantitative Study", J. Comp. Chem. 18, 660-676 (1997).

7.         S. M. Kast, J. Brickmann, R. S. Berry, "The Interplay Between Quantum Chemistry and Molecular Dynamics Simulations", in J. Calais and E. Kryachko (eds.), Conceptual Perspectives in Quantum Chemistry, 195-223 (1997), Kluwer, Dordrecht, NL.

8.         A. M. Kiefer, S. M. Kast, M. R. Wasielewski, K. Laukenmann, G. Kothe, "Exploring the Structure of a Photosynthetic Model by Quantum-Chemical Calculations and Time-Resolved Q-Band Electron Paramagnetic Resonance", J. Am. Chem. Soc. 121, 188-198 (1999).

9.         M. Müller, H.-J. Bär, S. M. Kast, J. Brickmann, "Ab Initio Localisation of Adsorption Sites in Guest/Host Systems: Application to the System Thionine in Zeolite NaY", Chem. Phys. Lett. 311, 485-490 (1999).

10.     R. J. Marhöfer, K. M. Kast, B. Schilling, H.-J. Bär, S. M. Kast, J. Brickmann, "Molecular Dynamics Simulations of Tertiary Systems of Cellohexaose/Aliphatic N-oxide/Water", Macromol. Chem. Phys. 201, 2003-2007 (2000).

11.     S. M. Kast, "Combinations of Simulation and Integral Equation Theory", Phys. Chem. Chem. Phys. 3, 5087-5092 (2001).

12.     R. Jäger, S. M. Kast, "Fast Prediction of Hydration Free Energies from Molecular Interaction Fields", J. Mol. Graph. Model. 20, 123-131 (2001).

13.     D. Zahn, K. F. Schmidt, S. M. Kast, J. Brickmann, "Quantum/Classical Investigation of Amide Protonation in Aqueous Solution", J. Phys. Chem. A 106, 7807-7812 (2002).

14.     M. Müller, S. M. Kast, H.-J. Bär, J. Brickmann, "Theoretical Study of Adsorption Sites and Thermodynamics of Thionine in Zeolite NaY", Phys. Chem. Chem. Phys. 4, 4212-4217 (2002).

15.     K. F. Schmidt, S. M. Kast, "Hybrid Integral Equation/Monte Carlo Approach to Complexation Thermodynamics", J. Phys. Chem. B 106, 6289-6297 (2002).

16.     D. Zahn, B. Schilling, S. M. Kast, "Enhancement of the Wolf Damped Coulomb Potential: Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation", J. Phys. Chem. B 106, 10725-10732 (2002).

17.     S. M. Kast, K. F. Schmidt, B. Schilling, "Integral Equation Theory for Correcting Truncation Errors in Molecular Simulations", Chem. Phys. Lett. 367, 398-404 (2003).

18.     S. Hauptmann, H. Dufner, J. Brickmann, S. M. Kast, R. S. Berry, "Potential Energy Function for Apatites", Phys. Chem. Chem. Phys. 5, 635-639 (2003).

19.     R. Jäger, S. M. Kast, J. Brickmann, "Parameterization Strategy for the MolFESD concept: Quantitative Surface Representation of Local Hydrophobicity", J. Chem. Inf. Comp. Sci. 43, 237-247 (2003).

20.     S. M. Kast, "Free Energies from Integral Equation Theories: Enforcing Path Independence", Phys. Rev. E 67, 041203 (2003).

21.     K. M. Kast, J. Brickmann, S. M. Kast, R. S. Berry, "Binary Phases of Aliphatic N-Oxides and Water: Force Field Development and Molecular Dynamics Simulation", J. Phys. Chem. A 107, 5342-5351 (2003).

22.     M. Müller, S. M. Kast, H.-J. Bär, J. Brickmann, "Thionine in Zeolite NaY: Potential Energy Surface Analysis and the Identification of Adsorption Sites", in F. Laeri, F. Schüth, U. Simon, M. Wark (eds.), Host-Guest Systems Based on Nanoporous Crystals, 324-338 (2003), Wiley-VCH, Weinheim.

23.     S. M. Kast, "Comment on ‘Comment on Constant Temperature Molecular Dynamics Simulations by Means of a Stochastic Collision Model. II. The Harmonic Oscillator [J. Chem. Phys. 104, 3732 (1996)]’ [J. Chem. Phys. 106, 1646 (1997)]", J. Chem. Phys. 120, 4991-4992 (2004).

24.     S. M. Kast, "Hybrid Integral Equation/Simulation Models: From Complexation Thermodynamics to Direct Free Energies", ChemPhysChem (invited concept article) 5, 449-455 (2004).

25.     S. Gazzarrini, M. Kang, J. L. Van Etten, S. Tayefeh, S. M. Kast, D. DiFrancesco, G. Thiel, A. Moroni, "Long-Distance Interactions within the Potassium Channel Pore are Revealed by Molecular Diversity of Viral Proteins", J. Biol. Chem. 279, 28443-28449 (2004).

26.     P. Monecke, T. Borosch, J. Brickmann, S. M. Kast, "Determination of the Interfacial Water Content in Protein-Protein Complexes from Free Energy Simulations", Biophys. J. 90, 841-850 (2006).

27.     S. M. Kast, "Addendum to Free Energies from Integral Equation Theories: Enforcing Path Independence", Phys. Rev. E 73, 012201 (2006).

28.     S. M. Kast, W. Hauptmann, B. Schilling, "Design of Reduced Molecular Models by Integral Equation Theory", Chem. Phys. Lett. 418, 202-207 (2006).

29.     B. Schilling, J. Brickmann, S. M. Kast, "Hybrid Integral Equation/Simulation Model for Enhancing Free Energy Computations", Phys. Chem. Chem. Phys. 8, 1086-1095 (2006).

30.     B. Hertel, S. Tayefeh, M. Mehmel, S. M. Kast, J. L. Van Etten, A. Moroni, G. Thiel, "Distortion of the First Transmembrane Domain Alters Gating of Miniature K⁺ Channel Kcv", J. Membrane Biol. 210, 1-9 (2006).

31.     S. Tayefeh, T. Kloss, G. Thiel, B. Hertel, A. Moroni, S. M. Kast, "Molecular Dynamics Simulation Study of the Cytosolic Mouth in Kcv-type Potassium Channels", Biochemistry 46, 4826-4839 (2007).

32.     T. Kloss, J. Heil, S. M. Kast, "Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach", J. Phys. Chem. B 112, 4337-4343 (2008).

33.     T. Kloss, S. M. Kast, "Treatment of Charged Solutes in Three-dimensional Integral Equation Theory", J. Chem. Phys. 128, 134505 (2008).

34.     S. M. Kast, T. Kloss, "Closed-Form Expressions of the Chemical Potential for Integral Equation Closures with Certain Bridge Functions", J. Chem. Phys. 129, 236101 (2008).

35.     S. Tayefeh, T. Kloss, M. Kreim, M. Gebhardt, D. Baumeister, B. Hertel, C. Richter, H. Schwalbe, A. Moroni, G. Thiel, S. M. Kast, "Model Development for the Viral Kcv Potassium Channel", Biophys. J. 96, 485-498 (2009).

36.     I. Grunwald, K. Rischka, S. M. Kast, T. Scheibel, H. Bargel, "Molecular Biomimetics of Biopolymers: Structure, Function, and Applications of Proteins", Phil. Trans. Royal Soc. A 367, 1727-1747 (2009).

37.     S. Gazzarrini, M. Kang, A. Abenavoli, G. Romani, C. Olivari, D. Gaslini, G. Ferrara, J. L. Van Etten, M. Kreim, S. M. Kast, G. Thiel, A. Moroni, "Chlorella Virus ATCV-1 Encodes a Functional Potassium Channel of 82 Amino Acids", Biochem. J. 420, 295–303 (2009).

38.     B. Hertel, S. Tayefeh, T. Kloss, J. Hewing, M. Gebhardt, D. Baumeister, A. Moroni, G. Thiel, S. M. Kast, "Salt Bridges in the Miniature Viral Channel Kcv are Important for Function", Eur. Biophys. J. 39, 1057–1068 (2010).

39.     S. M. Kast, J. Heil, S. Güssregen, K. F. Schmidt, "Prediction of Tautomer Ratios by Embedded-Cluster Integral Equation Theory", J. Comput.-Aided Mol. Des. 24, 343–353 (2010).

40.     M. Henkel, D. Mitzner, P. Henklein, F.-J. Mayer-Almes, A. Moroni, L. M. Henkes, M. Kreim, S. M. Kast, U. Schubert, G. Thiel, "The Proapoptotic Influenza A Virus Protein PB1-F2 Forms a Non-selective Ion Channel", PLoS One 5, e11112 (2010).

41.     G. Thiel, D. Baumeister, I. Schroeder, S. M. Kast, J. L. Van Etten, A. Moroni, "Minimal Art: or why Small Viral K⁺ Channels are Good Tools for Understanding Basic Structure and Function Relations", BBA Biomembranes, in press.

 

Submitted

42.     S. M. Kast, T. Kloss, S. Tayefeh, G. Thiel, "Role of Filter Conformation and Ion Competition for K⁺ Channel Selectivity", J. Am. Chem. Soc.