Daniel Seeliger
Daniel Seeliger
Verifierad e-postadress på boehringer-ingelheim.com
TitelCiteras avÅr
Ligand docking and binding site analysis with PyMOL and Autodock/Vina
D Seeliger, BL de Groot
Journal of computer-aided molecular design 24 (5), 417-422, 2010
6812010
Protein thermostability calculations using alchemical free energy simulations
D Seeliger, BL De Groot
Biophysical journal 98 (10), 2309-2316, 2010
1292010
Aqueous pore structure and proton dynamics in solvated Nafion membranes
D Seeliger, C Hartnig, E Spohr
Electrochimica Acta 50 (21), 4234-4240, 2005
1272005
Geometry-based sampling of conformational transitions in proteins
D Seeliger, J Haas, BL de Groot
Structure 15 (11), 1482-1492, 2007
1222007
Protein Dynamics: From Structure to Function
MB Kubitzki, BL Groot, D Seeliger
From Protein Structure to Function with Bioinformatics, 217-249, 2009
83*2009
Conformational transitions upon ligand binding: holo-structure prediction from apo conformations
D Seeliger, BL De Groot
PLoS computational biology 6 (1), 2010
782010
Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor
CS Tautermann, T Kiechle, D Seeliger, S Diehl, E Wex, R Banholzer, ...
Journal of medicinal chemistry 56 (21), 8746-8756, 2013
642013
pmx: Automated protein structure and topology generation for alchemical perturbations
V Gapsys, S Michielssens, D Seeliger, BL de Groot
Journal of computational chemistry 36 (5), 348-354, 2015
562015
Discovery of novel human aquaporin-1 blockers
D Seeliger, C Zapater, D Krenc, R Haddoub, S Flitsch, E Beitz, J Cerdà, ...
ACS chemical biology 8 (1), 249-256, 2013
552013
New soft-core potential function for molecular dynamics based alchemical free energy calculations
V Gapsys, D Seeliger, BL de Groot
Journal of chemical theory and computation 8 (7), 2373-2382, 2012
532012
The molecular mechanism of toxin-induced conformational changes in a potassium channel: relation to C-type inactivation
U Zachariae, R Schneider, P Velisetty, A Lange, D Seeliger, SJ Wacker, ...
Structure 16 (5), 747-754, 2008
522008
Accurate and rigorous prediction of the changes in protein free energies in a large‐scale mutation scan
V Gapsys, S Michielssens, D Seeliger, BL de Groot
Angewandte Chemie International Edition 55 (26), 7364-7368, 2016
482016
What can we learn from molecular dynamics simulations for GPCR drug design?
CS Tautermann, D Seeliger, JM Kriegl
Computational and structural biotechnology journal 13, 111-121, 2015
452015
Prediction and reduction of the aggregation of monoclonal antibodies
R van der Kant, AR Karow-Zwick, J Van Durme, M Blech, R Gallardo, ...
Journal of molecular biology 429 (8), 1244-1261, 2017
422017
Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches
D Seeliger, S Soeroes, R Klingberg, D Schwarzer, H Grubmüller, ...
ACS chemical biology 7 (1), 150-154, 2012
382012
A designed conformational shift to control protein binding specificity
S Michielssens, JH Peters, D Ban, S Pratihar, D Seeliger, M Sharma, ...
Angewandte Chemie International Edition 53 (39), 10367-10371, 2014
362014
The Thermodynamic Influence of Trapped Water Molecules on a Protein–Ligand Interaction
CM Stegmann, D Seeliger, GM Sheldrick, BL de Groot, MC Wahl
Angewandte Chemie International Edition 48 (28), 5207-5210, 2009
342009
Boosting antibody developability through rational sequence optimization
D Seeliger, P Schulz, T Litzenburger, J Spitz, S Hoerer, M Blech, ...
MAbs 7 (3), 505-515, 2015
332015
tCONCOORD‐GUI: visually supported conformational sampling of bioactive molecules
D Seeliger, BL De Groot
Journal of computational chemistry 30 (7), 1160-1166, 2009
302009
Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps
D Seeliger, BL de Groot
Proteins: Structure, Function, and Bioinformatics 68 (3), 595-601, 2007
302007
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Artiklar 1–20