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jcpsa6_144_14_cover     jcisd8.2017.57.issue-7.smallcover


68. R. A. X. Persson, V. Pattni, A. Singh, S. M. Kast, M. Heyden
Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations
J. Chem. Theory Comput., in press (2017). [DOI]
67. H. B. Thomas, M. Hennemann, P. Kibies, F. Hoffgaard, S. Güssregen, G. Hessler, S. M. Kast, T. Clark
The hpCADD NDDO Hamiltonian: Parametrization
J. Chem. Inf. Model. 57, 1907-1922 (2017). [DOI]
66. S. Güssregen, H. Matter, G. Hessler, E. Lionta, J. Heil, S. M. Kast
Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series
J. Chem. Inf. Model. 57, 1652-1666 (2017). [DOI] [Cover Image]
65. D. Plenker, M. Riedel, J. Brägelmann, M. A. Dammert, R. Chauhan, P. P. Knowles, C. Lorenz, M. Keul, M. Bührmann, O. Pagel, V. Tischler, A. H. Scheel, D. Schütte, Y. Song, J. Stark, F. Mrugalla, Y. Alber, A. Richters, J. Engel, F. Leenders, J. M. Heuckmann, J. Wolf, J. Diebold, G. Pall, M. Peifer, M. Aerts, K. Gevaert, R. Zahedi, R. Buettner, K. M. Shokat, N. Q. McDonald, S. M. Kast, O. Gautschi, R. K. Thomas, M. L. Sos
Drugging the Catalytically Inactive State of RET Kinase in RET-Rearranged Tumors
Sci. Transl. Med. 9(394) (2017). [Link] [DOI]
64. O. Rauh, M. Urban, L. M. Henkes, T. Winterstein, T. Greiner, J. L. Van Etten, A. Moroni, S. M. Kast, G. Thiel, I. Schröder
Identification of Intrahelical Bifurcated H-Bonds as a New Type of Gate in K+ Channels
J. Am. Chem. Soc. 139, 7494–7503 (2017). [DOI]
63. D. Baumeister, B. Hertel, I. Schröder, S. Gazzarrini, S. M. Kast, J. L. Van Etten, A. Moroni, G. Thiel
Conversion of an Instantaneous Activating K+ Channel into a Slow Activating Inward Rectifier
FEBS Lett. 591, 295-303 (2017). [DOI]
62. N. Tielker, D. Tomazic, J. Heil, T. Kloss, S. Ehrhart, S. Güssregen, K. F. Schmidt, S. M. Kast
The SAMPL5 Challenge for Embedded-Cluster Integral Equation Theory: Solvation Free Energies, Aqueous pKa, and Cyclohexane–Water log D
J. Comput.-Aided Mol. Des. 30, 1035-1044 (2016). [DOI] [View Only]
61. S. Imoto, P. Kibies, C. Rosin, R. Winter, S. M. Kast, D. Marx
Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures
Angew. Chemie Int. Ed. 55, 9534–9538 (2016). [press release (RUB)] [Pressemitteilung (TUDo/UA Ruhr)] [DOI]
60. F. Mrugalla, S. M. Kast
Designing Molecular Complexes by Free Energy Derivatives from Liquid State Integral Equation Theory
J. Phys.: Cond. Matter 28, 344004 (2016). [Link] [DOI]
59. R. Frach, P. Kibies, S. Böttcher, T. Pongratz, S. Strohfeldt, S. Kurrmann, J. Koehler, M. Hofmann, W. Kremer, H. R. Kalbitzer, O. Reiser, D. Horinek, S. M. Kast
The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins
Angew. Chemie Int. Ed. 55, 8757–8760 (2016); [DOI]
Die Basislinie der chemischen Verschiebung in Hochdruck-NMR-Spektren von Proteinen
Angew. Chemie 128, 8900–8904 (2016). [DOI]
58. R. Frach, J. Heil, S. M. Kast
Structure and Thermodynamics of Nondipolar Molecular Liquids and Solutions from Integral Equation Theory
Molec. Phys. 114, 2461-2476 (2016). [DOI]
57. C. Hölzl, P. Kibies, S. Imoto, R. Frach, S. Suladze, R. Winter, D. Marx, D. Horinek, S. M. Kast
Design Principles for High–Pressure Force Fields: Aqueous TMAO Solutions from Ambient to Kilobar Pressures
J. Chem. Phys. 144, 144104 (2016), JCP editors' choice 2016. [Link] [DOI] [Cover Image]
56. F. Hoffgaard, S. M. Kast, A. Moroni, G. Thiel, K. Hamacher
Tectonics of a K+ Channel: The Importance of the N-Terminus for Channel Gating
BBA Biomembranes 1848, 3197-3204 (2015). [DOI]
55. J. Engel, A. Richters, M. Getlik, S. Tomassi, M. Keul, M. Termathe, J. Lategahn, C. Becker, S. Mayer-Wrangowski, C. Grütter, N. Uhlenbrock, J. Krüll, N. Schaumann, S. Eppmann, P. Kibies, F. Hoffgaard, J.Heil, S. Menninger, S. Ortiz-Cuaran, J. Heuckmann, V. Tinnefeld, R. P. Zahedi, M. L. Sos, C. Schultz-Fademrecht, R. K. Thomas, S. M. Kast, D. Rauh
Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach
J. Med. Chem. 58, 6844-6863 (2015). [DOI]
54. J. Heil, S. M. Kast
3D RISM Theory with Fast Reciprocal-Space Electrostatics
J. Chem. Phys. 142, 114107 (2015). [DOI]
53. S. M. Kast, J. Heil, F. Hoffgaard
Integral Equation Theory as a Solvation Model for Classical and Quantum Solute Systems
in G. Sutmann, J. Grotendorst, G. Gompper, D. Marx (eds.), IAS Series Vol. 28: Computational Trends in Solvation and Transport in Liquids. 419-434 (2015). [Link]
52. H. Nelson, A. Ihrig, R. Kahlau, P. Kibies, S. M. Kast, R. Böhmer
Deuteron Magnetic Resonance and Dielectric Studies of Guest Reorientation and Water Dynamics in Six Clathrate Hydrate Containing Ring-Type Guests
J. Non-Cryst. Solids 407, 431-440 (2015). [DOI]
51. R. Frach, S. M. Kast
Solvation Effects on Chemical Shifts by Embedded Cluster Integral Equation Theory
J. Phys. Chem. A 118, 11620-11628 (2014). [DOI]
50. J. Heil, D. Tomazic, S. Egbers, S. M. Kast
Acidity in DMSO from the Embedded Cluster Integral Equation Quantum Solvation Model
J. Mol. Model. 20, 2161 (2014). [DOI]
49. C. J. Braun, C. Lachnit, P. Becker, L. M. Henkes, C. Arrigoni, S. M. Kast, A. Moroni, G. Thiel, I. Schroeder
Viral Potassium Channels as a Robust Model System for Studies of Membrane–Protein Interaction
BBA Biomembranes 1838, 1096-1103 (2014). [DOI]
48. D. Tomazic, F. Hoffgaard, S. M. Kast
Bridge function of the Repulsive Weeks–Chandler–Andersen (WCA) Fluid
Chem. Phys. Lett. 591, 237-242 (2014). [DOI]
47. F. Hoffgaard, J. Heil, S. M. Kast
Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models
J. Chem. Theory Comput. 9, 4718-4726 (2013). [DOI]
46. S. M. Kast, D. Tomazic
Communication: An Exact Bound on the Bridge Function in Integral Equation Theories
J. Chem. Phys. 137, 171102 (2012). [DOI]
45. M. Gebhardt, L. M. Henkes, S. Tayefeh, B. Hertel, T. Greiner, J. L. Van Etten, D. Baumeister, C. Cosentino, A. Moroni, S. M. Kast, G. Thiel
Relevance of Lysine Snorkeling in the Outer Transmembrane Domain of Small Viral Potassium Ion Channels
Biochemistry 51, 5571–5579 (2012). [DOI]
44. S. M. Kast, S. Schäfer, R. Schäfer
Thermally Induced Polarizabilities and Dipole Moments of Small Tin Clusters
J. Chem. Phys. 136, 134320 (2012). [DOI]
43. S. M. Kast, T. Kloss, S. Tayefeh, G. Thiel
A Minimalist Model for Ion Partitioning and Competition in a K+ Channel Selectivity Filter
J. Gen. Physiol. 138, 371–373 (2011). [DOI]
42. M. Gebhardt, F. Hoffgaard, K. Hamacher, S. M. Kast, A. Moroni, G. Thiel
Membrane Anchoring and Interaction Between Transmembrane Domains is Crucial for K+ Channel Function
J. Biol. Chem. 286, 11299-11306 (2011). [DOI]
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 1808, 580-588 (2011). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
33. T. Kloss, S. M. Kast
Treatment of Charged Solutes in Three-dimensional Integral Equation Theory
J. Chem. Phys. 128, 134505 (2008). [DOI]
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). [DOI]
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). [DOI]
30. B. Hertel, S. Tayefeh, M. Mehmel, S. M. Kast, J. L. Van Etten, A. Moroni, G. Thiel
Elongation of Outer Transmembrane Domain Alters Function of Miniature K+ Channel Kcv
J. Membrane Biol. 210, 1-9 (2006). [DOI]
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). [DOI
28. S. M. Kast, W. Hauptmann, B. Schilling
Design of Reduced Molecular Models by Integral Equation Theory
Chem. Phys. Lett. 418, 202-207 (2006). [DOI]
27. S. M. Kast
Addendum to Free Energies from Integral Equation Theories: Enforcing Path Independence
Phys. Rev. E 73, 012201 (2006). [DOI]
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). [DOI]
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). [DOI]
24. S. M. Kast
Hybrid Integral Equation/Simulation Models: From Complexation Thermodynamics to Direct Free Energies
ChemPhysChem (invited concept article) 5, 449-455 (2004). [DOI]
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). [DOI]
22. M. Müller, S. M. Kast, H.-J. Bär, J. Brickmann
Thionine in Zeolite NaY: Potential Energy Surface Analysis and the Identification of Adsorption Site
in F. Laeri, F. Schüth, U. Simon, M. Wark (eds.), Host-Guest Systems Based on Nanoporous Crystals, 324-338 (2003), Wiley-VCH, Weinheim. [Link]
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). [DOI]
20. S. M. Kast
Free Energies from Integral Equation Theories: Enforcing Path Independence
Phys. Rev. E 67, 041203 (2003). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
15. K. F. Schmidt, S. M. Kast
Hybrid Integral Equation/Monte Carlo Approach to Complexation Thermodynamics
J. Phys. Chem. B 106, 6289-6297 (2002). [DOI]
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). [DOI]
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). [DOI]
12. R. Jäger, S. M. Kast
Fast Prediction of Hydration Free Energies from Molecular Interaction Fields
J. Mol. Graph. Model. 20, 123-131 (2001). [DOI]
11. S. M. Kast
Combinations of Simulation and Integral Equation Theory
Phys. Chem. Chem. Phys. 3, 5087-5092 (2001). [DOI]
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). [DOI]
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). [DOI]
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). [DOI]
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. [Link]
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). [DOI]
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). [DOI]
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. [Link]
3. C.-D. Zachmann, S. M. Kast, J. Brickmann
Quantification and Visualization of Molecular Surface Flexibility
J. Mol. Graphics 13, 89-97 (1995). [DOI]
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). [DOI]
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). [DOI]