Solvent boundary potentials for hybrid QM/MM computations using classical drude oscillators: a fully polarizable model E Boulanger, W Thiel Journal of chemical theory and computation 8 (11), 4527-4538, 2012 | 136 | 2012 |
Optimized Lennard-Jones parameters for druglike small molecules E Boulanger, L Huang, C Rupakheti, AD MacKerell Jr, B Roux Journal of chemical theory and computation 14 (6), 3121-3131, 2018 | 62 | 2018 |
Hybrid quantum mechanics/molecular mechanics/coarse grained modeling: A triple-resolution approach for biomolecular systems P Sokkar, E Boulanger, W Thiel, E Sanchez-Garcia Journal of chemical theory and computation 11 (4), 1809-1818, 2015 | 50 | 2015 |
Toward QM/MM simulation of enzymatic reactions with the Drude oscillator polarizable force field E Boulanger, W Thiel Journal of Chemical Theory and Computation 10 (4), 1795-1809, 2014 | 50 | 2014 |
QM/MM methods for free energies and photochemistry E Boulanger, JN Harvey Current Opinion in Structural Biology 49, 72-76, 2018 | 48 | 2018 |
Photochemical steps in the prebiotic synthesis of purine precursors from HCN E Boulanger, A Anoop, D Nachtigallova, W Thiel, M Barbatti Angewandte Chemie International Edition: a journal of the Gesellschaft …, 2013 | 48 | 2013 |
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation I Polyak, T Benighaus, E Boulanger, W Thiel The Journal of chemical physics 139 (6), 2013 | 46 | 2013 |
Importance of MM polarization in QM/MM studies of enzymatic reactions: assessment of the QM/MM Drude oscillator model A Ganguly, E Boulanger, W Thiel Journal of Chemical Theory and Computation 13 (6), 2954-2961, 2017 | 44 | 2017 |
Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation J Li, J Ostmeyer, E Boulanger, H Rui, E Perozo, B Roux Proceedings of the National Academy of Sciences 114 (42), 11145-11150, 2017 | 31 | 2017 |
Solvent Influence on Cellulose 1, 4‐β‐Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study C Loerbroks, E Boulanger, W Thiel Chemistry–A European Journal 21 (14), 5477-5487, 2015 | 30 | 2015 |
A microiterative intrinsic reaction coordinate method for large QM/MM systems I Polyak, E Boulanger, K Sen, W Thiel Physical Chemistry Chemical Physics 15 (34), 14188-14195, 2013 | 10 | 2013 |
Sampling and diversion strategy for twin-screw granulation lines using batch statistical process monitoring F Stauffer, E Boulanger, G Pilcer European Journal of Pharmaceutical Sciences 171, 106126, 2022 | 5 | 2022 |
Improved Lennard-Jones parameters for accurate molecular dynamics simulations E Boulanger, L Huang, AD MacKerell, B Roux Biophysical Journal 110 (3), 646a, 2016 | 3 | 2016 |
Development and Application of Hybrid Quantum Mechanical/Molecular Mechanical Methods with an Emphasis on the Implementation of a Fully Polarizable Model E Boulanger Universitäts-und Landesbibliothek der Heinrich-Heine-Universität Düsseldorf, 2016 | 1 | 2016 |