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Marilyn R. Gunner

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Journal Articles

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2021
[j4]
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  - journals/jcamd/IsikRRGMC21
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  - https://dblp.org/rec/journals/jcamd/IsikRRGMC21
Mehtap Isik, Ariën S. Rustenburg, Andrea Rizzi, Marilyn R. Gunner, David L. Mobley, John D. Chodera:
Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions. J. Comput. Aided Mol. Des. 35(2): 131-166 (2021)
[j3]
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Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley:
Evaluation of log P, pK_a, and log D predictions from the SAMPL7 blind challenge. J. Comput. Aided Mol. Des. 35(7): 771-802 (2021)
2020
[j2]
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Marilyn R. Gunner, Taichi Murakami, Ariën S. Rustenburg, Mehtap Isik, John D. Chodera:
Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states. J. Comput. Aided Mol. Des. 34(5): 561-573 (2020)
2009
[j1]
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Yifan Song, Junjun Mao, Marilyn R. Gunner:
MCCE2: Improving protein pK_a calculations with extensive side chain rotamer sampling. J. Comput. Chem. 30(14): 2231-2247 (2009)

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