Stefan M Kast

Stefan M Kast

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Stefan M Kast

Stefan M Kast

Publications by authors named "Stefan M Kast"

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High pressure response of H NMR chemical shifts of purine nucleotides.

Biophys Chem 2019 Sep 3;254:106261. Epub 2019 Sep 3.

University of Regensburg, Institute of Biophysics and Physical Biochemistry, Center of Magnetic Resonance in Chemistry and Biomedicine, Universitätsstraße 31, 93053 Regensburg, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.bpc.2019.106261DOI Listing
September 2019

pK calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach.

J Mol Model 2019 Apr 30;25(5):139. Epub 2019 Apr 30.

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany.

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http://dx.doi.org/10.1007/s00894-019-4033-4DOI Listing
April 2019

The SAMPL6 challenge on predicting aqueous pK values from EC-RISM theory.

J Comput Aided Mol Des 2018 10 2;32(10):1151-1163. Epub 2018 Aug 2.

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany.

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http://dx.doi.org/10.1007/s10822-018-0140-zDOI Listing
October 2018

Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations.

J Chem Theory Comput 2017 Sep 25;13(9):4467-4481. Epub 2017 Aug 25.

Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, DE-45470 Mülheim an der Ruhr, Germany.

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http://pubs.acs.org/doi/10.1021/acs.jctc.7b00184
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http://dx.doi.org/10.1021/acs.jctc.7b00184DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5607457PMC
September 2017

The hpCADD NDDO Hamiltonian: Parametrization.

J Chem Inf Model 2017 08 2;57(8):1907-1922. Epub 2017 Aug 2.

Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg , Nägelsbachstr. 25, 91052 Erlangen, Germany.

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http://dx.doi.org/10.1021/acs.jcim.7b00080DOI Listing
August 2017

Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series.

J Chem Inf Model 2017 07 16;57(7):1652-1666. Epub 2017 Jun 16.

Physikalische Chemie III, Technische Universität Dortmund , Otto-Hahn-Straße 4a, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1021/acs.jcim.6b00765DOI Listing
July 2017

Identification of Intrahelical Bifurcated H-Bonds as a New Type of Gate in K Channels.

J Am Chem Soc 2017 06 23;139(22):7494-7503. Epub 2017 May 23.

Plant Membrane Biophysics, Technical University Darmstadt , 64289 Darmstadt, Germany.

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http://dx.doi.org/10.1021/jacs.7b01158DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6638992PMC
June 2017

Conversion of an instantaneous activating K channel into a slow activating inward rectifier.

FEBS Lett 2017 01 2;591(2):295-303. Epub 2017 Jan 2.

Plant Membrane Biophysics, Technical University Darmstadt, Germany.

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http://dx.doi.org/10.1002/1873-3468.12536DOI Listing
January 2017

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK , and cyclohexane-water log D.

J Comput Aided Mol Des 2016 11 23;30(11):1035-1044. Epub 2016 Aug 23.

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany.

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http://link.springer.com/10.1007/s10822-016-9939-7
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http://dx.doi.org/10.1007/s10822-016-9939-7DOI Listing
November 2016

Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory.

J Phys Condens Matter 2016 09 1;28(34):344004. Epub 2016 Jul 1.

Physikalische Chemie III, Technische Universität Dortmund, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1088/0953-8984/28/34/344004DOI Listing
September 2016

Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures.

Angew Chem Int Ed Engl 2016 08 28;55(33):9534-8. Epub 2016 Jun 28.

Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780, Bochum, Germany.

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http://dx.doi.org/10.1002/anie.201602757DOI Listing
August 2016

The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins.

Angew Chem Int Ed Engl 2016 07 10;55(30):8757-60. Epub 2016 Jun 10.

Physikalische Chemie III, Fakultät für Chemie und Chemische Biologie, TU Dortmund, Otto-Hahn-Strasse 4a, 44227, Dortmund, Germany.

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http://dx.doi.org/10.1002/anie.201602054DOI Listing
July 2016

Design principles for high-pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures.

J Chem Phys 2016 Apr;144(14):144104

Physikalische Chemie III, Technische Universität Dortmund, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1063/1.4944991DOI Listing
April 2016

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Authors:
Uli Fechner Chris de Graaf Andrew E Torda Stefan Güssregen Andreas Evers Hans Matter Gerhard Hessler Nicola J Richmond Peter Schmidtke Marwin H S Segler Mark P Waller Stefanie Pleik Joan-Emma Shea Zachary Levine Ryan Mullen Karina van den Broek Matthias Epple Hubert Kuhn Andreas Truszkowski Achim Zielesny Johannes Hans Fraaije Ruben Serral Gracia Stefan M Kast Krishna C Bulusu Andreas Bender Abraham Yosipof Oren Nahum Hanoch Senderowitz Timo Krotzky Robert Schulz Gerhard Wolber Stefan Bietz Matthias Rarey Markus O Zimmermann Andreas Lange Manuel Ruff Johannes Heidrich Ionut Onlia Thomas E Exner Frank M Boeckler Marcel Bermudez Dzmitry S Firaha Oldamur Hollóczki Barbara Kirchner Christofer S Tautermann Andrea Volkamer Sameh Eid Samo Turk Friedrich Rippmann Simone Fulle Noureldin Saleh Giorgio Saladino Francesco L Gervasio Elke Haensele Lee Banting David C Whitley Jana Sopkova-de Oliveira Santos Ronan Bureau Timothy Clark Achim Sandmann Harald Lanig Patrick Kibies Jochen Heil Franziska Hoffgaard Roland Frach Julian Engel Steven Smith Debjit Basu Daniel Rauh Oliver Kohlbacher Frank M Boeckler Jonathan W Essex Michael S Bodnarchuk Gregory A Ross Arndt R Finkelmann Andreas H Göller Gisbert Schneider Tamara Husch Christoph Schütter Andrea Balducci Martin Korth Fidele Ntie-Kang Stefan Günther Wolfgang Sippl Luc Meva'a Mbaze Fidele Ntie-Kang Conrad V Simoben Lydia L Lifongo Fidele Ntie-Kang Philip Judson Jiří Barilla Miloš V Lokajíček Hana Pisaková Pavel Simr Natalia Kireeva Alexandre Petrov Denis Ostroumov Vitaly P Solovev Vladislav S Pervov Nils-Ole Friedrich Kai Sommer Matthias Rarey Johannes Kirchmair Eugen Proschak Julia Weber Daniel Moser Lena Kalinowski Janosch Achenbach Mark Mackey Tim Cheeseright Gerrit Renner Gerrit Renner Torsten C Schmidt Jürgen Schram Marion Egelkraut-Holtus Albert van Oeyen Tuomo Kalliokoski Denis Fourches Akachukwu Ibezim Chika J Mbah Umale M Adikwu Ngozi J Nwodo Alexander Steudle Brian B Masek Stephan Nagy David Baker Fred Soltanshahi Roman Dorfman Karen Dubrucq Hitesh Patel Oliver Koch Florian Mrugalla Stefan M Kast Qurrat U Ain Julian E Fuchs Robert M Owen Kiyoyuki Omoto Rubben Torella David C Pryde Robert Glen Andreas Bender Petr Hošek Vojtěch Spiwok Lewis H Mervin Ian Barrett Mike Firth David C Murray Lisa McWilliams Qing Cao Ola Engkvist Dawid Warszycki Marek Śmieja Andrzej J Bojarski Natalia Aniceto Alex Freitas Taravat Ghafourian Guido Herrmann Valentina Eigner-Pitto Alexandra Naß Rafał Kurczab Andrzej J Bojarski Andreas Lange Marcel B Günther Susanne Hennig Felix M Büttner Christoph Schall Adrian Sievers-Engler Francesco Ansideri Pierre Koch Thilo Stehle Stefan Laufer Frank M Böckler Barbara Zdrazil Floriane Montanari Gerhard F Ecker Christoph Grebner Anders Hogner Johan Ulander Karl Edman Victor Guallar Christian Tyrchan Johan Ulander Christian Tyrchan Wolfgang Klute Fredrik Bergström Christian Kramer Quoc Dat Nguyen Roland Frach Patrick Kibies Steven Strohfeldt Saraphina Böttcher Tim Pongratz Dominik Horinek Stefan M Kast Bernd Rupp Raed Al-Yamori Michael Lisurek Ronald Kühne Filipe Furtado Karina van den Broek Ludger Wessjohann Miriam Mathea Knut Baumann Siti Zuraidah Mohamad-Zobir Xianjun Fu Tai-Ping Fan Andreas Bender Maximilian A Kuhn Christoph A Sotriffer Azedine Zoufir Xitong Li Lewis Mervin Ellen Berg Mark Polokoff Wolf D Ihlenfeldt Wolf D Ihlenfeldt Jette Pretzel Zayan Alhalabi Robert Fraczkiewicz Marvin Waldman Robert D Clark Neem Shaikh Prabha Garg Alexander Kos Hans-Jürgen Himmler Achim Sandmann Christophe Jardin Heinrich Sticht Thomas B Steinbrecher Markus Dahlgren Daniel Cappel Teng Lin Lingle Wang Goran Krilov Robert Abel Richard Friesner Woody Sherman Ina A Pöhner Joanna Panecka Rebecca C Wade Stefan Bietz Karen T Schomburg Matthias Hilbig Matthias Rarey Christian Jäger Vivien Wieczorek Lance M Westerhoff Oleg Y Borbulevych Hans-Ulrich Demuth Mirko Buchholz Denis Schmidt Thomas Rickmeyer Timo Krotzky Peter Kolb Sumit Mittal Elsa Sánchez-García Mauro S Nogueira Tiago B Oliveira Fernando B da Costa Thomas J Schmidt

J Cheminform 2016 Apr 26;8(Suppl 1):18. Epub 2016 Apr 26.

Central Institute for Scientific Computing (ZISC), FAU-Erlangen-Nürnberg, Martensstr. 5a, 91058, Erlangen, Germany.

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http://dx.doi.org/10.1186/s13321-016-0119-5DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4896257PMC
April 2016

3D RISM theory with fast reciprocal-space electrostatics.

J Chem Phys 2015 Mar;142(11):114107

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 6, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1063/1.4914321DOI Listing
March 2015

Solvation effects on chemical shifts by embedded cluster integral equation theory.

J Phys Chem A 2014 Dec 20;118(49):11620-8. Epub 2014 Nov 20.

Physikalische Chemie III, TU Dortmund , Otto-Hahn-Straße 6, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1021/jp5084407DOI Listing
December 2014

Viral potassium channels as a robust model system for studies of membrane-protein interaction.

Biochim Biophys Acta 2014 Apr 17;1838(4):1096-103. Epub 2013 Jun 17.

Membrane Biophysics, Technical University of Darmstadt, Schnittspahnstrasse 3, 64287 Darmstadt, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2013.06.010DOI Listing
April 2014

Acidity in DMSO from the embedded cluster integral equation quantum solvation model.

J Mol Model 2014 Apr 25;20(4):2161. Epub 2014 Mar 25.

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Straße 6, 44227, Dortmund, Germany.

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http://dx.doi.org/10.1007/s00894-014-2161-4DOI Listing
April 2014

Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models.

J Chem Theory Comput 2013 Nov 11;9(11):4718-26. Epub 2013 Oct 11.

Physikalische Chemie III, TU Dortmund , Otto-Hahn-Str. 6, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1021/ct400699qDOI Listing
November 2013

Communication: An exact bound on the bridge function in integral equation theories.

J Chem Phys 2012 Nov;137(17):171102

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Straße 6, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1063/1.4766465DOI Listing
November 2012

Thermally induced polarizabilities and dipole moments of small tin clusters.

J Chem Phys 2012 Apr;136(13):134320

Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Straße 6, 44227 Dortmund, Germany.

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http://dx.doi.org/10.1063/1.3699071DOI Listing
April 2012

Membrane anchoring and interaction between transmembrane domains are crucial for K+ channel function.

J Biol Chem 2011 Apr 10;286(13):11299-306. Epub 2011 Feb 10.

Institute of Botany, Technische Universität Darmstadt, Darmstadt, Germany.

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http://dx.doi.org/10.1074/jbc.M110.211672DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3064186PMC
April 2011

Minimal art: or why small viral K(+) channels are good tools for understanding basic structure and function relations.

Biochim Biophys Acta 2011 Feb 24;1808(2):580-8. Epub 2010 Apr 24.

Institute of Botany, Technische Universität Darmstadt, Schnittspahnstrasse 3, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1016/j.bbamem.2010.04.008DOI Listing
February 2011

Salt bridges in the miniature viral channel Kcv are important for function.

Eur Biophys J 2010 Jun 24;39(7):1057-68. Epub 2009 Apr 24.

Institute for Botany, TU-Darmstadt, Schnittspahnstrasse 3-5, 64287, Darmstadt, Germany.

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http://dx.doi.org/10.1007/s00249-009-0451-zDOI Listing
June 2010

Prediction of tautomer ratios by embedded-cluster integral equation theory.

J Comput Aided Mol Des 2010 Apr 30;24(4):343-53. Epub 2010 Mar 30.

Theoretische Physikalische Chemie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, Dortmund, Germany.

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http://dx.doi.org/10.1007/s10822-010-9340-xDOI Listing
April 2010

Mimicking biopolymers on a molecular scale: nano(bio)technology based on engineered proteins.

Philos Trans A Math Phys Eng Sci 2009 May;367(1894):1727-47

Department of Adhesive Bonding Technology and Surfaces, Fraunhofer Institute for Manufacturing Technology and Applied Materials Research (IFAM)28359 Bremen, Germany.

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http://dx.doi.org/10.1098/rsta.2009.0012DOI Listing
May 2009

Model development for the viral Kcv potassium channel.

Biophys J 2009 Jan;96(2):485-98

Eduard Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Darmstadt, Germany.

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http://dx.doi.org/10.1016/j.bpj.2008.09.050DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2716456PMC
January 2009

Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach.

J Phys Chem B 2008 Apr 15;112(14):4337-43. Epub 2008 Mar 15.

Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1021/jp710680mDOI Listing
April 2008

Treatment of charged solutes in three-dimensional integral equation theory.

J Chem Phys 2008 Apr;128(13):134505

Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrabe 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1063/1.2841967DOI Listing
April 2008

Molecular dynamics simulation of the cytosolic mouth in Kcv-type potassium channels.

Biochemistry 2007 Apr 31;46(16):4826-39. Epub 2007 Mar 31.

Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1021/bi602468rDOI Listing
April 2007

Hybrid integral equation/simulation model for enhancing free energy computations.

Phys Chem Chem Phys 2006 Mar 4;8(9):1086-95. Epub 2006 Jan 4.

Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1039/b514185kDOI Listing
March 2006

Elongation of outer transmembrane domain alters function of miniature K+ channel Kcv.

J Membr Biol 2006 Mar 17;210(1):21-9. Epub 2006 May 17.

Institute of Botany, University of Technology Darmstadt, Darmstadt, Germany.

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http://dx.doi.org/10.1007/s00232-005-7026-4DOI Listing
March 2006

Determination of the interfacial water content in protein-protein complexes from free energy simulations.

Biophys J 2006 Feb 11;90(3):841-50. Epub 2005 Nov 11.

Eduard Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1529/biophysj.105.065524DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1367109PMC
February 2006

Addendum to "Free energies from integral equation theories: enforcing path independence".

Authors:
Stefan M Kast

Phys Rev E Stat Nonlin Soft Matter Phys 2006 Jan 17;73(1 Pt 1):012201. Epub 2006 Jan 17.

Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1103/PhysRevE.73.012201DOI Listing
January 2006

Long distance interactions within the potassium channel pore are revealed by molecular diversity of viral proteins.

J Biol Chem 2004 Jul 22;279(27):28443-9. Epub 2004 Apr 22.

Department of Biology and Consiglio Nazionale delle Ricerche Istituto di Biofisica-Mi, Università degli Studi di Milano, Via Celoria 26, 20133 Milan, Italy.

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http://dx.doi.org/10.1074/jbc.M401184200DOI Listing
July 2004

Hybrid integral-equation/simulation models: from complexation thermodynamics to direct free energies.

Authors:
Stefan M Kast

Chemphyschem 2004 Apr;5(4):449-55

Physikalische Chemie I, Technische Universität Darmstadt Petersenstrasse 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1002/cphc.200300990DOI Listing
April 2004

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)].

Authors:
Stefan M Kast

J Chem Phys 2004 Mar;120(10):4991-2

Physikalische Chemie I, Technische Universitat Darmstadt, Petersenstrassle 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1063/1.1644801DOI Listing
March 2004

Parametrization strategy for the MolFESD concept: quantitative surface representation of local hydrophobicity.

J Chem Inf Comput Sci 2003 Jan-Feb;43(1):237-47

Institut für Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, 64287 Darmstadt, Germany.

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http://dx.doi.org/10.1021/ci025576hDOI Listing
April 2003

Free energies from integral equation theories: enforcing path independence.

Authors:
Stefan M Kast

Phys Rev E Stat Nonlin Soft Matter Phys 2003 Apr 17;67(4 Pt 1):041203. Epub 2003 Apr 17.

Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, Germany.

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http://dx.doi.org/10.1103/PhysRevE.67.041203DOI Listing
April 2003