Schlitter J - Search Results

1

Simulations of a G protein-coupled receptor homology model predict dynamic features and a ligand binding site.

Wolf S, Böckmann M, Höweler U, Schlitter J, Gerwert K. Wolf S, et al. Among authors: schlitter j. FEBS Lett. 2008 Oct 15;582(23-24):3335-42. doi: 10.1016/j.febslet.2008.08.022. Epub 2008 Sep 5. FEBS Lett. 2008. PMID: 18775703 Free article.

2

The structure of active opsin as a basis for identification of GPCR agonists by dynamic homology modelling and virtual screening assays.

Schneider M, Wolf S, Schlitter J, Gerwert K. Schneider M, et al. Among authors: schlitter j. FEBS Lett. 2011 Nov 16;585(22):3587-92. doi: 10.1016/j.febslet.2011.10.027. Epub 2011 Oct 21. FEBS Lett. 2011. PMID: 22027616 Free article.

3

Dynamics of water molecules in the bacteriorhodopsin trimer in explicit lipid/water environment.

Kandt C, Schlitter J, Gerwert K. Kandt C, et al. Among authors: schlitter j. Biophys J. 2004 Feb;86(2):705-17. doi: 10.1016/S0006-3495(04)74149-1. Biophys J. 2004. PMID: 14747309 Free PMC article.

4

Water dynamics simulation as a tool for probing proton transfer pathways in a heptahelical membrane protein.

Kandt C, Gerwert K, Schlitter J. Kandt C, et al. Among authors: schlitter j. Proteins. 2005 Feb 15;58(3):528-37. doi: 10.1002/prot.20343. Proteins. 2005. PMID: 15609339

5

Role of the arginine finger in Ras.RasGAP revealed by QM/MM calculations.

te Heesen H, Gerwert K, Schlitter J. te Heesen H, et al. Among authors: schlitter j. FEBS Lett. 2007 Dec 11;581(29):5677-84. doi: 10.1016/j.febslet.2007.11.026. Epub 2007 Nov 20. FEBS Lett. 2007. PMID: 18022389 Free article.

6

Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations.

Rudack T, Xia F, Schlitter J, Kötting C, Gerwert K. Rudack T, et al. Among authors: schlitter j. Proc Natl Acad Sci U S A. 2012 Sep 18;109(38):15295-300. doi: 10.1073/pnas.1204333109. Epub 2012 Sep 4. Proc Natl Acad Sci U S A. 2012. PMID: 22949691 Free PMC article.

7

Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.

Wolf S, Amaral M, Lowinski M, Vallée F, Musil D, Güldenhaupt J, Dreyer MK, Bomke J, Frech M, Schlitter J, Gerwert K. Wolf S, et al. Among authors: schlitter j. J Chem Inf Model. 2019 Dec 23;59(12):5135-5147. doi: 10.1021/acs.jcim.9b00592. Epub 2019 Nov 22. J Chem Inf Model. 2019. PMID: 31697501

8

Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths, and bond angles of the GTP ligand induced by the Ras-protein.

Klähn M, Schlitter J, Gerwert K. Klähn M, et al. Among authors: schlitter j. Biophys J. 2005 Jun;88(6):3829-44. doi: 10.1529/biophysj.104.058644. Epub 2005 Apr 1. Biophys J. 2005. PMID: 15805169 Free PMC article.

9

The role of magnesium for geometry and charge in GTP hydrolysis, revealed by quantum mechanics/molecular mechanics simulations.

Rudack T, Xia F, Schlitter J, Kötting C, Gerwert K. Rudack T, et al. Among authors: schlitter j. Biophys J. 2012 Jul 18;103(2):293-302. doi: 10.1016/j.bpj.2012.06.015. Epub 2012 Jul 17. Biophys J. 2012. PMID: 22853907 Free PMC article.

10

Exploring the Multidimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM Dynamics.

Li W, Rudack T, Gerwert K, Gräter F, Schlitter J. Li W, et al. Among authors: schlitter j. J Chem Theory Comput. 2012 Oct 9;8(10):3596-604. doi: 10.1021/ct300022m. Epub 2012 May 29. J Chem Theory Comput. 2012. PMID: 26593005

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