Publications of Eliot Boulanger

Ganguly, A.; Boulanger, E.; Thiel, W.: Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Journal of Chemical Theory and Computation 13 (6), pp. 2954 - 2961 (2017)

Sokkar, P.; Boulanger, E.; Thiel, W.; Sanchez-Garcia, E.: Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. Journal of Chemical Theory and Computation 11 (4), pp. 1809 - 1818 (2015)

Loerbroks, C.; Boulanger, E.; Thiel, W.: Solvent Influence on Cellulose 1,4-β-Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study. Chemistry – A European Journal 21 (14), pp. 5477 - 5487 (2015)

Boulanger, E.; Thiel, W.: Toward QM/MM Simulation of Enzymatic Reactions with the Drude Oscillator Polarizable Force Field. Journal of Chemical Theory and Computation 10 (4), pp. 1795 - 1809 (2014)

Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W.: A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics 15 (34), pp. 14188 - 14195 (2013)

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W.: Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics 139, pp. 064105/1 - 064105/11 (2013)

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M.: Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 125 (31), pp. 8158 - 8161 (2013)

Boulanger, E.; Anoop, A.; Nachtigallova, D.; Thiel, W.; Barbatti, M.: Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 52 (31), pp. 8000 - 8003 (2013)

Boulanger, E.; Thiel, W.: Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model. Journal of Chemical Theory and Computation 8 (11), pp. 4527 - 4538 (2012)

Boulanger, E.: Development and Application of Hybrid Quantum Mechanical/Molecular Mechanical Methods with an Emphasis on the Implementation of a Fully Polarizable Model. Dissertation, 123 pp., Heinrich-Heine-Universität Düsseldorf, Düsseldorf (2014)