- Xia, Fei, Rudack, Till, Cui, Qiang, K?tting, Carsten und Gerwert, Klaus (2012) Detailed Structure of the H2PO4––Guanosine Diphosphate Intermediate in Ras-GAP Decoded from FTIR Experiments by Biomolecular Simulations.
Journal of the American Chemical Society: 134 (49), S. 20041-20044.
https://dx.doi.org/10.1021/ja310496e - Güldenhaupt, J?rn, Rudack, Till, Bachler, Peter, Mann, Daniel, Triola, Gemma, Waldmann, Herbert, K?tting, Carsten und Gerwert, Klaus (2012-10-03) N-Ras Forms Dimers at POPC Membranes.
Biophysical Journal: 103 (7), S. 1585-1593.
https://dx.doi.org/10.1016/j.bpj.2012.08.043 - Rudack, Till, Xia, Fei, Schlitter, Jürgen, K?tting, Carsten und Gerwert, Klaus (2012) Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations.
Proceedings of the National Academy of Sciences of the USA (PNAS): 109 (38), S. 15295-15300.
https://dx.doi.org/10.1073/pnas.1204333109 - Rudack, Till, Xia, Fei, Schlitter, Jürgen, K?tting, Carsten und Gerwert, Klaus (2012-07-18) The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations.
Biophysical Journal: 103 (2), S. 293-302.
https://dx.doi.org/10.1016/j.bpj.2012.06.015 - Li, Wenjin, Rudack, Till, Gerwert, Klaus, Gr?ter, Frauke und Schlitter, Jürgen (2012-10) Exploring the Multidimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM Dynamics.
Journal of Chemical Theory and Computation: 8 (10), S. 3596-3604.
https://dx.doi.org/10.1021/ct300022m - Xia, Fei, Rudack, Till, K?tting, Carsten, Schlitter, Jürgen und Gerwert, Klaus (2011) The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations.
Physical Chemistry Chemical Physics: 13 (48), S. 21451-21460.
https://dx.doi.org/10.1039/C1CP22741F
2025
- Hiefinger, Caroline, Zinner, Gabriel, Fürtges, Torben F., Narindoshvili, Tamari, Schindler, Sebastian, Bruckmann, Astrid, Rudack, Till, Raushel, Frank M. und Sterner, Reinhard (2025) Photocontrolling the Enantioselectivity of a Phosphotriesterase via Incorporation of a Light-Responsive Unnatural Amino Acid.
JACS Au: 5 (2), S. 858-870.
https://dx.doi.org/10.1021/jacsau.4c01106
2024
- Lahmy, Ranit, Hiefinger, Caroline, Zeqiri, Fjoralba, Mandl, Sabrina, Straub, Kristina, Stockerl, Willibald J., Gschwind, Ruth M., Rudack, Till, K?nig, Burkhard und Hupfeld, Andrea (2024) Promoting enzyme catalysis via azobenzene facilitated vibrational energy transfer.
biorxiv, S. preprint.
https://dx.doi.org/10.1101/2024.07.04.602025
2022
- Hung, Ka Ying Sharon, Klumpe, Sven, Eisele, Markus R., Elsasser, Suzanne, Tian, Geng, Sun, Shuangwu, Moroco, Jamie A., Cheng, Tat Cheung, Joshi, Tapan, Seibel, Timo, Van Dalen, Duco, Feng, Xin-Hua, Lu, Ying, Ovaa, Huib, Engen, John R., Lee, Byung-Hoon, Rudack, Till, Sakata, Eri und Finley, Daniel (2022) Allosteric control of Ubp6 and the proteasome via a bidirectional switch.
Nature Communications: 13 (1), S. 1-13.
https://dx.doi.org/10.1038/s41467-022-28186-y
2021
- Zabret, Jure, Bohn, Stefan, Schuller, Sandra K., Arnolds, Oliver, M?ller, Madeline, Meier-Credo, Jakob, Liauw, Pasqual, Chan, Aaron, Tajkhorshid, Emad, Langer, Julian D., Stoll, Raphael, Krieger-Liszkay, Anja, Engel, Benjamin D., Rudack, Till, Schuller, Jan M. und Nowaczyk, Marc M. (2021) Structural insights into photosystem II assembly.
Nature Plants: 7, S. 524-538.
https://dx.doi.org/10.1038/s41477-021-00895-0
2020
- Acharya, Atanu, Stockmann, Julia, Beyer, Léon, Rudack, Till, Nabers, Andreas, Gumbart, James C., Gerwert, Klaus und Batista, Victor S. (2020-07-21) The Effect of (?)-Epigallocatechin-3-Gallate on the Amyloid-β Secondary Structure.
Biophysical Journal: 119 (2), S. 349-359.
https://dx.doi.org/10.1016/j.bpj.2020.05.033
2019
- Tennigkeit, Stefan Alexander, Karapinar, Raziye, Rudack, Till, Dreier, Max‐Aylmer, Althoff, Philipp, Eickelbeck, Dennis, Surdin, Tatjana, Gr?mmke, Michelle, Mark, Melanie D., Spoida, Katharina, Lübben, Mathias, H?weler, Udo, Herlitze, Stefan und Gerwert, Klaus (2019) Design of an Ultrafast G Protein Switch Based on a Mouse Melanopsin Variant.
ChemBioChem: 20 (14), S. 1766-1771.
https://dx.doi.org/10.1002/cbic.201900110
2018
- Scheurer, Maximilian, Rodenkirch, Peter, Siggel, Marc, Bernardi, Rafael C., Schulten, Klaus, Tajkhorshid, Emad und Rudack, Till (2018) PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.
Biophysical Journal: 114 (3), S. 577-583.
https://dx.doi.org/10.1016/j.bpj.2017.12.003
2017
- Wehmer, Marc, Rudack, Till, Beck, Florian, Aufderheide, Antje, Pfeifer, Günter, Plitzko, Jürgen M., F?rster, Friedrich, Schulten, Klaus, Baumeister, Wolfgang und Sakata, Eri (2017-02-07) Structural insights into the functional cycle of the ATPase module of the 26S proteasome.
Proceedings of the National Academy of Sciences of the USA (PNAS): 114 (6), S. 1305-1310.
https://dx.doi.org/10.1073/pnas.1621129114
2016
- Zhang, Yi, Vukovi?, Lela, Rudack, Till, Han, Wei und Schulten, Klaus (2016) Recognition of Poly-Ubiquitins by the Proteasome through Protein Refolding Guided by Electrostatic and Hydrophobic Interactions.
The Journal of Physical Chemistry B: 120 (33), S. 8137-8146.
https://dx.doi.org/10.1021/acs.jpcb.6b01327
2015
- Perilla, Juan R., Goh, Boon Chong, Cassidy, C. Keith, Liu, Bo, Bernardi, Rafael C., Rudack, Till, Yu, Hang, Wu, Zhe und Schulten, Klaus (2015) Molecular dynamics simulations of large macromolecular complexes.
Current Opinion in Structural Biology: 31, S. 64-74.
https://dx.doi.org/10.1016/j.sbi.2015.03.007
2014
- Rudack, Till, Perilla, Juan und Schulten, Klaus (2014) Die Geheimnisse des Lebens berechnen.
Spektrum der Wissenschaft: (11), S. 86-95.
2012
- Li, Wenjin, Rudack, Till, Gerwert, Klaus, Gr?ter, Frauke und Schlitter, Jürgen (2012-10) Exploring the Multidimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM Dynamics.
Journal of Chemical Theory and Computation: 8 (10), S. 3596-3604.
https://dx.doi.org/10.1021/ct300022m
2011
- Xia, Fei, Rudack, Till, K?tting, Carsten, Schlitter, Jürgen und Gerwert, Klaus (2011) The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations.
Physical Chemistry Chemical Physics: 13 (48), S. 21451-21460.
https://dx.doi.org/10.1039/C1CP22741F
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