| 46. |
M. Prieß, H. Göddeke, G. Groenhof, L. V. Schäfer. Molecular Mechanism of ATP Hydrolysis in an ABC Transporter. ACS Cent. Sci., 2018, DOI: 10.1021/acscentsci.8b00369 |
| 45. |
F. Hoffmann, M. Xue, L. V. Schäfer, F. A. A. Mulder. Narrowing the Gap Between Experimental and Computational Determination of Methyl Group Dynamics in Proteins. Phys. Chem. Chem. Phys., 2018, DOI: 10.1039/c8cp03915a |
| 44. |
R. Zhu, W. M. Bloch, J. J. Holstein, S. Mandal, L. V. Schäfer, G. H. Clever. Donor-site-directed Rational Assembly of Heteroleptic cis-[Pd2L2L'2] Coordination Cages from Picolyl Ligands. Chem. Eur. J., 2018, 24, 12976-12982. (doi) |
| 43. |
F. Hoffmann, F. A. A. Mulder, L. V. Schäfer. Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields. J. Phys. Chem. B, 2018, 122 (19), 5038-5048. (doi) |
| 42. |
H. Göddeke, M. H. Timachi, C. A. J. Hutter, L. Galazzo, M. A. Seeger, M. Karttunen, E. Bordignon, L. V. Schäfer. Atomistic Mechanism of Large-Scale Conformational Transition in a Heterodimeric ABC Exporter. J. Am. Chem. Soc., 2018, 140 (13), 4543-4551. (doi) |
| 41. |
A. B. Kuhn, S. Kube, A. R. Karow-Zwick, D. Seeliger, P. Garidel, M. Blech, L. V. Schäfer. Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations. J. Phys. Chem. B, 2017, 121 (48), 10818-10827. (doi) |
| 40. |
P. Garidel, A. B. Kuhn, L. V. Schäfer, A. R. Karow-Zwick, M. Blech. High-Concentration Protein Formulations: How High is High? Eur. J. Pharm. Biopharm., 2017, 119, 353-360. (doi) |
| 39. |
O. Fisette, S. Wingbermühle, L. V. Schäfer. Partial Dissociation of Truncated Peptides Influences the Structural Dynamics of the MHC I Binding Groove. Front. Immunol., 2017, 8, 408. (doi) |
| 38. |
S. M. Gopal, F. Klumpers, C. Herrmann, L. V. Schäfer. Solvent Effects on Ligand Binding to a Serine Protease. Phys. Chem. Chem. Phys., 2017, 19, 10753-10766. (doi) |
| 37. |
J. Michalowsky, L. V. Schäfer, C. Holm, J. Smiatek. A Refined Polarizable Water Model for the Coarse-Grained MARTINI Force Field with Long-Range Electrostatic Interactions. J. Chem. Phys., 2017, 146, 054501. (doi) |
| 36. |
K. Reichel, O. Fisette, T. Braun, O. F. Lange, G. Hummer, L. V. Schäfer. Systematic Evaluation of CS-Rosetta for Membrane Protein Structure Prediction with Sparse NOE Restraints. Proteins, 2017, 85 (5), 812-826. (doi) |
| 35. |
O. Fisette, C. Päslack, R. Barnes, J. M. Isas, R. Langen, M. Heyden, S. Han, L. V. Schäfer. Hydration Dynamics of a Peripheral Membrane Protein. J. Am. Chem. Soc., 2016, 138 (36), 11526-11535. (doi) |
| 34. |
M. Prieß, L. V. Schäfer. Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F. Biophys. J., 2016, 110 (11), 2407-2418. (doi) |
| 33. |
O. Fisette, S. Wingbermühle, R. Tampé, L. V. Schäfer. Molecular Mechanism of Peptide Editing in the Tapasin-MHC I Complex. Sci. Rep., 2016, 6, 19085. (doi) |
| 32. |
A. Blees, K. Reichel, S. Trowitzsch, O. Fisette, C. Bock, R. Abele, G. Hummer, L. V. Schäfer, R. Tampé. Assembly of the MHC I Peptide-Loading Complex Determined by a Conserved Ionic Lock-Switch. Sci. Rep., 2015, 5, 17341. (doi) |
| 31. |
G. Fleischmann, O. Fisette, C. Thomas, R. Wieneke, F. Tumulka, C. Schneeweiss, S. Springer, L. V. Schäfer, R. Tampé. Mechanistic Basis for Epitope Proofreading in the Peptide Loading Complex. J. Immunol., 2015, 195 (9), 4503-4513. (doi) See also "In This Issue" highlight in The Journal of Immunology. |
| 30. |
A. B. Kuhn, S. M. Gopal, L. V. Schäfer. On Using Atomistic Solvent Layers in Hybrid All-Atom/Coarse-Grained Molecular Dynamics Simulations. J. Chem. Theory Comput., 2015, 11 (9), 4460-4472. (doi) |
| 29. |
A. Debnath, L. V. Schäfer. Structure and Dynamics of Phospholipid Nanodiscs from All-Atom and Coarse-Grained Simulations. J. Phys. Chem. B, 2015, 119 (23), 6991-7002. (doi) |
| 28. |
S. M. Gopal, A. B. Kuhn, L. V. Schäfer. Systematic Evaluation of Bundled SPC Water for Biomolecular Simulations. Phys. Chem. Chem. Phys., 2015, 17, 8393-8406. (doi) |
| 27. |
S. Eggensperger, O. Fisette, D. Parcej, L. V. Schäfer, R. Tampé. An Annular Lipid Belt is Essential for Allosteric Coupling and Viral Inhibition of the Antigen Translocation Complex TAP. J. Biol. Chem., 2014, 289 (48), 33098-33108. (doi) COVER |
| 26. |
P. Lloris-Garcera, J. S. Slusky, S. Seppälä, M. Prieß, L. V. Schäfer, G. von Heijne. In vivo Trp-Scanning of the Small Multidrug Resistance Protein EmrE Confirms 3D Structure Models. J. Mol. Biol., 2013, 425 (22), 4642-4651. (doi) |
| 25. |
M. Majsnerowska, I. Hänelt, D. Wunnicke, L. V. Schäfer, H.-J. Steinhoff, D. J. Slotboom. Substrate-induced Conformational Changes in the S-component ThiT from an Energy Coupling Factor Transporter. Structure, 2013, 21 (5), 861-867. (doi) |
| 24. |
T. A. Wassenaar, H. I. Ingolfsson, M. Prieß, S. J. Marrink, L. V. Schäfer. Mixing Martini: Electrostatic Coupling in Hybrid Atomistic/Coarse-Grained Biomolecular Simulations. J. Phys. Chem. B, 2013, 117 (13), 3516-3530. (doi) COVER |
| 23. |
D. H. de Jong, G. Singh, W. F. D. Bennett, C. Arnarez, T. A. Wassenaar, L. V. Schäfer, X. Periole, D. P. Tieleman, and S. J. Marrink. Improved Parameters for the Martini Coarse-Grained Protein Force Field. J. Chem. Theory Comput., 2013, 9, 687-697. (doi) |
| 22. |
J. Domanski, S. J. Marrink, L. V. Schäfer. Transmembrane Helices can Induce Domain Formation in Crowded Model Membranes. Biochim. Biophys. Acta - Biomembr., 2012, 1818 (4), 984-994. (doi) |
| 21. |
A. Kazaryan, Z. Lan. L. V. Schäfer, W. Thiel, M. Filatov. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. J. Chem. Theory Comput., 2011, 7 (7), 2189-2199. (doi) |
| 20. |
D. H. de Jong, L. V. Schäfer, A. H. de Vries, S. J. Marrink, H. J. C. Berendsen, H. Grubmüller. Determining Equilibrium Constants for Dimerization Reactions from Molecular Dynamics Simulations. J. Comput. Chem., 2011, 32 (9), 1919-1928. (doi) |
| 19. |
L. V. Schäfer, D. H. de Jong, A. Holt, A. J. Rzepiela, A. H. de Vries, B. Poolman, J. A. Killian, S. J. Marrink. Lipid Packing Drives the Segregation of Transmembrane Helices into Disordered Lipid Domains in Model Membranes. Proc. Natl. Acad. Sci. USA, 2011, 108 (4), 1343-1348. (doi) |
| 18. |
L. V. Schäfer, S. J. Marrink. Partitioning of Lipids at Domain Boundaries in Model Membranes. Biophys. J., 2010, 99 (12), L91-L93. (doi) |
| 17. |
S. Ramadurai, A. Holt, L. V. Schäfer, V. V. Krasnikov, D. T. S. Rijkers, S. J. Marrink, J. A. Killian, B. Poolman. Influence of Hydrophobic Mismatch and Amino Acid Composition on the Lateral Diffusion of Transmembrane Peptides. Biophys. J., 2010, 99 (5), 1447-1454. (doi) |
| 16. |
N. Kucerka, D. Marquardt, T. A. Harroun, M. P. Nieh, S. R. Wassall, D. H. de Jong, L. V. Schäfer, S. J. Marrink, J. Katsaras. Cholesterol in Bilayers with PUFA Chains: Doping with DMPC or POPC Results in Sterol Reorientation and Membrane-Domain Formation. Biochemistry, 2010, 49 (35), 7485-7493. (doi) |
| 15. |
S. O. Yesylevskyy, L. V. Schäfer, D. Sengupta, S. J. Marrink. Polarizable Water Model for the Coarse-Grained MARTINI Force Field. PLoS Comput. Biol., 2010, 6 (6), e1000810. (doi) |
| 14. |
A. J. Rzepiela, L. V. Schäfer, N. Goga, H. J. Risselada, A. H. de Vries, S. J. Marrink. Reconstruction of Atomistic Details from Coarse-Grained Structures. J. Comput. Chem., 2010, 31 (6), 1333-1343. (doi) |
| 13. |
A. Kazaryan, J. C. M. Kistemaker, L. V. Schäfer, W. R. Browne, B. L. Feringa, M. Filatov. Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. J. Phys. Chem. A, 2010, 114 (15), 5058–5067. (doi) |
| 12. |
G. Groenhof, M. Boggio-Pasqua, L. V. Schäfer, M. A. Robb. Computer Simulations of Photobiological Processes: The Effect of the Protein Environment. Advances in Quantum Chemistry, 2010, 59, 181-212. (doi) |
| 11. |
L. V. Schäfer, G. Groenhof, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller. Chromophore Protonation State controls Photoswitching of the Fluoroprotein asFP595, PLoS Comput. Biol., 2008, 4 (3), e1000034. (doi) |
| 10. |
E. M. Puchner, A. Alexandrovich, A. L. Kho, U. Hensen, L. V. Schäfer, B. Brandmeier, F. Gräter, H. Grubmüller, H. E. Gaub, M. Gautel. Mechanoenzymatics of Titin Kinase. Proc. Natl. Acad. Sci. USA, 2008, 105, 13385-13390. (doi) |
| 9. |
G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, H. Grubmüller, M. A. Robb. Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein. J. Am. Chem. Soc., 2008, 130, 3250-3251. (doi) |
| 8. |
M. Boggio-Pasqua, G. Groenhof, L. V. Schäfer, H. Grubmüller, M. A. Robb. Ultrafast Deactivation Channel for Thymine Dimerization. J. Am. Chem. Soc., 2007, 129, 10996-10997. (doi) |
| 7. |
G. Groenhof, L. V. Schäfer, M. Boggio-Pasqua, M. Goette, H. Grubmüller, M. A. Robb. Ultrafast Deactivation of an Excited Cytosine-Guanine Base Pair in DNA. J. Am. Chem. Soc., 2007, 129, 6812-6819. (doi) |
| 6. |
L. V. Schäfer, E. M. Müller, H. E. Gaub, H. Grubmüller. Elastic Properties of Photoswitchable Azobenzene Polymers from Molecular Dynamics Simulations. Angew. Chemie Int. Ed., 2007, 46, 2232-2237. (doi) |
| 5. |
L. V. Schäfer, G. Groenhof, A. R. Klingen, G. M. Ullmann, M. Boggio-Pasqua, M. A. Robb, H. Grubmüller. Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra. Angew. Chemie Int. Ed., 2007, 46, 530-536. (doi) |
| 4. |
O. F. Lange, L. V. Schäfer, H. Grubmüller. Flooding in GROMACS: Accelerated Barrier Crossings in Molecular Dynamics. J. Comput. Chem., 2006, 27, 1693-1702. (doi) |
| 3. |
M. Andresen, M. C. Wahl, A. C. Stiel, F. Gräter, L. V. Schäfer, S. Trowitzsch, G. Weber, C. Eggeling, H. Grubmüller, S. W. Hell, S. Jakobs. Structure and Mechanism of the Reversible Photoswitch of a Fluorescent Protein. Proc. Natl. Acad. Sci. USA, 2005, 102, 13070-13074. (doi) |
| 2. |
A. Chichinin, T. S. Einfeld, K.-H. Gericke, J. Grunenberg, C. Maul, L. V. Schäfer. Photodissociation Dynamics of SOCl2. Phys. Chem. Chem. Phys., 2005, 7, 301-309. (doi) |
| 1. |
L. Schäfer, N. Gödecke, O. Ott, C. Maul, K.-H. Gericke, P. S. Shternin, E. V. Orlenko, O. S. Vasyutinskii. Recoil velocity-dependent spin-orbit state distribution of chlorine photofragments. Chem. Phys., 2004, 301, 213-224. (doi) |