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 | 1996 | 2010 |
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 | 227 | 2015 |
Protein thermostability calculations using alchemical free energy simulations D Seeliger, BL De Groot Biophysical journal 98 (10), 2309-2316, 2010 | 223 | 2010 |
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 | 188 | 2020 |
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 | 150 | 2017 |
Geometry-based sampling of conformational transitions in proteins D Seeliger, J Haas, BL de Groot Structure 15 (11), 1482-1492, 2007 | 146 | 2007 |
Conformational transitions upon ligand binding: Holo structure prediction from apo conformations D Seeliger, BL de Groot Biophysical Journal 98 (3), 428a, 2010 | 142 | 2010 |
Aqueous pore structure and proton dynamics in solvated Nafion membranes D Seeliger, C Hartnig, E Spohr Electrochimica Acta 50 (21), 4234-4240, 2005 | 135 | 2005 |
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 | 130 | 2016 |
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 | 107 | 2012 |
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 | 92 | 2013 |
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 | 76 | 2013 |
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 | 68 | 2015 |
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 | 67 | 2015 |
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 | 65 | 2008 |
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 | 58 | 2016 |
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 | 55 | 2014 |
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 | 54 | 2012 |
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 | 53 | 2011 |