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Eliot Boulanger
Eliot Boulanger
Daliscia
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Title
Cited by
Cited by
Year
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
1362012
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
622018
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
502015
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
502014
QM/MM methods for free energies and photochemistry
E Boulanger, JN Harvey
Current Opinion in Structural Biology 49, 72-76, 2018
482018
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
482013
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
462013
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
442017
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
312017
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
302015
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
102013
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
52022
Improved Lennard-Jones parameters for accurate molecular dynamics simulations
E Boulanger, L Huang, AD MacKerell, B Roux
Biophysical Journal 110 (3), 646a, 2016
32016
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
12016
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