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 2017, 13, 2954–2961.

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 2015, 11, 1809–1818.

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 2015, 21, 5477–5487.

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

Polyak, I.; Boulanger, E.; Sen, K.; Thiel, W. A Microiterative Intrinsic Reaction Coordinate Method for Large QM/MM Systems. Physical Chemistry Chemical Physics 2013, 15, 14188–14195.

Polyak, I.; Benighaus, T.; Boulanger, E.; Thiel, W. Quantum Mechanics/Molecular Mechanics Dual Hamiltonian Free Energy Perturbation. The Journal of Chemical Physics 2013, 139, 064105/1–064105/11.

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 2013, 125, 8158–8161.

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 2013, 52, 8000–8003.

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 2012, 8, 4527–4538.

Boulanger, E. Development and Application of Hybrid Quantum Mechanical/Molecular Mechanical Methods with an Emphasis on the Implementation of a Fully Polarizable Model. PhD Thesis, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2014.