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Eliot Boulanger - Publications

Affiliations: 
University of Chicago, Chicago, IL 
Area:
Computational Biophysics
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14 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Boulanger E, Huang L, Rupakheti C, MacKerell AD, Roux B. Optimized Lennard-Jones Parameters for Drug-Like Small Molecules. Journal of Chemical Theory and Computation. PMID 29694035 DOI: 10.1021/Acs.Jctc.8B00172  0.516
2018 Boulanger E, Harvey JN. QM/MM methods for free energies and photochemistry. Current Opinion in Structural Biology. 49: 72-76. PMID 29414514 DOI: 10.1016/J.Sbi.2018.01.003  0.399
2017 Li J, Ostmeyer J, Boulanger E, Rui H, Perozo E, Roux B. Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973956 DOI: 10.1073/Pnas.1706983114  0.417
2017 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. PMID 28437096 DOI: 10.1021/Acs.Jctc.7B00016  0.543
2016 Boulanger E, Huang L, MacKerell AD, Roux B. Improved Lennard-Jones Parameters for Accurate Molecular Dynamics Simulations Biophysical Journal. 110: 646a. DOI: 10.1016/J.Bpj.2015.11.3458  0.514
2015 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: 1809-18. PMID 26574388 DOI: 10.1021/Ct500956U  0.552
2015 Loerbroks C, Boulanger E, Thiel W. Solvent influence on cellulose 1,4-β-glycosidic bond cleavage: a molecular dynamics and metadynamics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 5477-87. PMID 25689773 DOI: 10.1002/Chem.201405507  0.459
2015 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: 1809-1818. DOI: 10.1021/ct500956u  0.413
2014 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: 1795-809. PMID 26580386 DOI: 10.1021/Ct401095K  0.578
2014 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: 1795-1809. DOI: 10.1021/ct401095k  0.451
2013 Polyak I, Benighaus T, Boulanger E, Thiel W. Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation. The Journal of Chemical Physics. 139: 064105. PMID 23947841 DOI: 10.1063/1.4817402  0.558
2013 Polyak I, Boulanger E, Sen K, Thiel W. A microiterative intrinsic reaction coordinate method for large QM/MM systems. Physical Chemistry Chemical Physics : Pccp. 15: 14188-95. PMID 23799539 DOI: 10.1039/C3Cp51669E  0.516
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 Ed. in English). 52: 8000-3. PMID 23784979 DOI: 10.1002/Anie.201303246  0.462
2012 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: 4527-4538. PMID 26605612 DOI: 10.1021/Ct300722E  0.528
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