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 |
0.517 |
|
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 |
0.418 |
|
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 |
0.515 |
|
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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