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Journal Articles
- 2018
[j6]Fang-Yu Lin, Pedro E. M. Lopes
, Edward Harder, Benoît Roux, Alexander D. MacKerell Jr.:
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator. J. Chem. Inf. Model. 58(5): 993-1004 (2018)- 2013
- [j5]Meagan C. Small, Pedro E. M. Lopes, Rodrigo B. Andrade, Alexander D. MacKerell Jr.:
Impact of Ribosomal Modification on the Binding of the Antibiotic Telithromycin Using a Combined Grand Canonical Monte Carlo/Molecular Dynamics Simulation Approach. PLoS Comput. Biol. 9(6) (2013) - 2012
- [j4]Xiao Zhu, Pedro E. M. Lopes, Jihyun Shim, Alexander D. MacKerell Jr.:
Intrinsic Energy Landscapes of Amino Acid Side-Chains. J. Chem. Inf. Model. 52(6): 1559-1572 (2012) - [j3]Xiao Zhu, Pedro E. M. Lopes, Jihyun Shim, Alexander D. MacKerell Jr.:
Correction to Intrinsic Energy Landscapes of Amino Acid Side-Chains. J. Chem. Inf. Model. 52(8): 2317-2318 (2012) - 2010
- [j2]Kenno Vanommeslaeghe, Elizabeth Hatcher, Chayan Acharya, Sibsankar Kundu, Shijun Zhong, Jihyun Shim, Eva Darian, Olgun Guvench, Pedro E. M. Lopes, Igor Vorobyov, Alexander D. MacKerell Jr.:
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields. J. Comput. Chem. 31(4): 671-690 (2010) - 2009
- [j1]Pedro E. M. Lopes, Guillaume Lamoureux, Alexander D. MacKerell Jr.:
Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator. J. Comput. Chem. 30(12): 1821-1838 (2009)
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