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Daniel Seeliger
Daniel Seeliger
Bestätigte E-Mail-Adresse bei boehringer-ingelheim.com
Titel
Zitiert von
Zitiert von
Jahr
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
20002010
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
2282015
Protein thermostability calculations using alchemical free energy simulations
D Seeliger, BL De Groot
Biophysical journal 98 (10), 2309-2316, 2010
2242010
Large scale relative protein ligand binding affinities using non-equilibrium alchemy
V Gapsys, L Pérez-Benito, M Aldeghi, D Seeliger, H Van Vlijmen, ...
Chemical Science 11 (4), 1140-1152, 2020
1912020
Protein Dynamics: From Structure to Function
MB Kubitzki, BL Groot, D Seeliger
From Protein Structure to Function with Bioinformatics, 217-249, 2009
170*2009
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
1512017
Geometry-based sampling of conformational transitions in proteins
D Seeliger, J Haas, BL de Groot
Structure 15 (11), 1482-1492, 2007
1462007
Conformational transitions upon ligand binding: Holo structure prediction from apo conformations
D Seeliger, BL de Groot
Biophysical Journal 98 (3), 428a, 2010
1422010
Aqueous pore structure and proton dynamics in solvated Nafion membranes
D Seeliger, C Hartnig, E Spohr
Electrochimica Acta 50 (21), 4234-4240, 2005
1352005
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
1312016
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
1072012
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
922013
Discovery of novel human aquaporin-1 blockers
D Seeliger, C Zapater, D Krenc, R Haddoub, S Flitsch, E Beitz, J Cerda, ...
ACS chemical biology 8 (1), 249-256, 2013
762013
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
682015
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
682015
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
652008
Structural mechanisms of voltage sensing in G protein-coupled receptors
ON Vickery, JP Machtens, G Tamburrino, D Seeliger, U Zachariae
Structure 24 (6), 997-1007, 2016
582016
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
552014
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
542012
Linear-Scaling Soft Core Scheme for Alchemical Free Energy Calculations
FP Buelens, D Seeliger, BL de Groot, H Grubmueller
Biophysical Journal 100 (3), 157a, 2011
532011
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