Kast SM - Search Results

1

The hpCADD NDDO Hamiltonian: Parametrization.

Thomas HB, Hennemann M, Kibies P, Hoffgaard F, Güssregen S, Hessler G, Kast SM, Clark T. Thomas HB, et al. Among authors: kast sm. J Chem Inf Model. 2017 Aug 28;57(8):1907-1922. doi: 10.1021/acs.jcim.7b00080. Epub 2017 Aug 2. J Chem Inf Model. 2017. PMID: 28700231

2

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

Jäger R, Kast SM, Brickmann J. Jäger R, et al. Among authors: kast sm. J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):237-47. doi: 10.1021/ci025576h. J Chem Inf Comput Sci. 2003. PMID: 12546558

3

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

Kast SM, Heil J, Güssregen S, Schmidt KF. Kast SM, et al. J Comput Aided Mol Des. 2010 Apr;24(4):343-53. doi: 10.1007/s10822-010-9340-x. Epub 2010 Mar 30. J Comput Aided Mol Des. 2010. PMID: 20352296

4

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

Gebhardt M, Hoffgaard F, Hamacher K, Kast SM, Moroni A, Thiel G. Gebhardt M, et al. Among authors: kast sm. J Biol Chem. 2011 Apr 1;286(13):11299-306. doi: 10.1074/jbc.M110.211672. Epub 2011 Feb 10. J Biol Chem. 2011. PMID: 21310959 Free PMC article.

5

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

Heil J, Tomazic D, Egbers S, Kast SM. Heil J, et al. Among authors: kast sm. J Mol Model. 2014 Apr;20(4):2161. doi: 10.1007/s00894-014-2161-4. Epub 2014 Mar 25. J Mol Model. 2014. PMID: 24664119

6

Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.

Engel J, Richters A, Getlik M, Tomassi S, Keul M, Termathe M, Lategahn J, Becker C, Mayer-Wrangowski S, Grütter C, Uhlenbrock N, Krüll J, Schaumann N, Eppmann S, Kibies P, Hoffgaard F, Heil J, Menninger S, Ortiz-Cuaran S, Heuckmann JM, Tinnefeld V, Zahedi RP, Sos ML, Schultz-Fademrecht C, Thomas RK, Kast SM, Rauh D. Engel J, et al. Among authors: kast sm. J Med Chem. 2015 Sep 10;58(17):6844-63. doi: 10.1021/acs.jmedchem.5b01082. Epub 2015 Aug 31. J Med Chem. 2015. PMID: 26275028

7

Tectonics of a K⁺ channel: The importance of the N-terminus for channel gating.

Hoffgaard F, Kast SM, Moroni A, Thiel G, Hamacher K. Hoffgaard F, et al. Among authors: kast sm. Biochim Biophys Acta. 2015 Dec;1848(12):3197-204. doi: 10.1016/j.bbamem.2015.09.015. Epub 2015 Sep 25. Biochim Biophys Acta. 2015. PMID: 26403836 Free article.

8

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

Hoffgaard F, Heil J, Kast SM. Hoffgaard F, et al. Among authors: kast sm. J Chem Theory Comput. 2013 Nov 12;9(11):4718-26. doi: 10.1021/ct400699q. Epub 2013 Oct 11. J Chem Theory Comput. 2013. PMID: 26583390

9

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

Hölzl C, Kibies P, Imoto S, Frach R, Suladze S, Winter R, Marx D, Horinek D, Kast SM. Hölzl C, et al. Among authors: kast sm. J Chem Phys. 2016 Apr 14;144(14):144104. doi: 10.1063/1.4944991. J Chem Phys. 2016. PMID: 27083705

10

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

Frach R, Kibies P, Böttcher S, Pongratz T, Strohfeldt S, Kurrmann S, Koehler J, Hofmann M, Kremer W, Kalbitzer HR, Reiser O, Horinek D, Kast SM. Frach R, et al. Among authors: kast sm. Angew Chem Int Ed Engl. 2016 Jul 18;55(30):8757-60. doi: 10.1002/anie.201602054. Epub 2016 Jun 10. Angew Chem Int Ed Engl. 2016. PMID: 27282319

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