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Christoph Grebner
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Structural insight into allosteric modulation of protease-activated receptor 2
RKY Cheng, C Fiez-Vandal, O Schlenker, K Edman, B Aggeler, DG Brown, ...
Nature 545 (7652), 112-115, 2017
1972017
Molecular rift: virtual reality for drug designers
M Norrby, C Grebner, J Eriksson, J Bostrom
Journal of chemical information and modeling 55 (11), 2475-2484, 2015
1142015
Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints
K Edman, A Hosseini, MK Bjursell, A Aagaard, L Wissler, A Gunnarsson, ...
Structure 23 (12), 2280-2290, 2015
902015
Topics in Current Chemistry
TC Schmidt, A Paasche, C Grebner, K Ansorg, J Becker, W Lee, B Engels, ...
Springer, 2012
52*2012
Virtual screening in the cloud: how big is big enough?
C Grebner, E Malmerberg, A Shewmaker, J Batista, A Nicholls, ...
Journal of chemical information and modeling 60 (9), 4274-4282, 2019
372019
Automated de novo design in medicinal chemistry: which types of chemistry does a generative neural network learn?
C Grebner, H Matter, AT Plowright, G Hessler
Journal of medicinal chemistry 63 (16), 8809-8823, 2020
312020
Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design
C Grebner, J Iegre, J Ulander, K Edman, A Hogner, C Tyrchan
Journal of chemical information and modeling 56 (4), 774-787, 2016
282016
Efficiency of tabu‐search‐based conformational search algorithms
C Grebner, J Becker, S Stepanenko, B Engels
Journal of computational chemistry 32 (10), 2245-2253, 2011
282011
Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions
C Grebner, D Lecina, V Gil, J Ulander, P Hansson, A Dellsen, C Tyrchan, ...
Biophysical Journal 112 (6), 1147-1156, 2017
202017
3D-Lab: a collaborative web-based platform for molecular modeling
C Grebner, M Norrby, J Enström, I Nilsson, A Hogner, J Henriksson, ...
Future Medicinal Chemistry 8 (14), 1739-1752, 2016
192016
A new tabu-search-based algorithm for solvation of proteins
C Grebner, J Kästner, W Thiel, B Engels
Journal of chemical theory and computation 9 (1), 814-821, 2013
162013
Interpretation of structure–activity relationships in real-world drug design data sets using explainable artificial intelligence
T Harren, H Matter, G Hessler, M Rarey, C Grebner
Journal of Chemical Information and Modeling 62 (3), 447-462, 2022
132022
PELE-MSM: a Monte Carlo based protocol for the estimation of absolute binding free energies
JF Gilabert, C Grebner, D Soler, D Lecina, M Municoy, O Gracia Carmona, ...
Journal of chemical theory and computation 15 (11), 6243-6253, 2019
132019
CAST: A new program package for the accurate characterization of large and flexible molecular systems
C Grebner, J Becker, D Weber, D Bellinger, M Tafipolski, C Brückner, ...
Journal of computational chemistry 35 (24), 1801-1807, 2014
122014
PathOpt—A global transition state search approach: Outline of algorithm
C Grebner, LP Pason, B Engels
Journal of computational chemistry 34 (21), 1810-1818, 2013
82013
Application of deep neural network models in drug discovery programs
C Grebner, H Matter, D Kofink, J Wenzel, F Schmidt, G Hessler
ChemMedChem 16 (24), 3772-3786, 2021
62021
QM/MM investigations of organic chemistry oriented questions
TC Schmidt, A Paasche, C Grebner, K Ansorg, J Becker, W Lee, B Engels
Electronic Effects in Organic Chemistry, 25-101, 2012
52012
Tabu search based global optimization algorithms for problems in computational chemistry.
C Grebner, J Becker, D Weber, B Engels
J. Cheminformatics 4 (S-1), P10, 2012
42012
New Tabu-Search Algorithms for the Exploration of Energy Landscapes of Molecular Systems
C Grebner
Universität Würzburg, 2012
42012
Force field-based conformational searches: efficiency and performance for peptide receptor complexes
C Grebner, S Niebling, C Schmuck, S Schlücker, B Engels
Molecular Physics 111 (16-17), 2489-2500, 2013
32013
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Articles 1–20