Marilyn R. Gunner

According to our database, Marilyn R. Gunner authored at least 4 papers between 2009 and 2021.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2021

Overview of the SAMPL6 pK_a challenge: evaluating small molecule microscopic and macroscopic pK_a predictions.

Mehtap Isik, Ariën S. Rustenburg, Andrea Rizzi, Marilyn R. Gunner, David L. Mobley, John D. Chodera

J. Comput. Aided Mol. Des., 2021

Evaluation of log P, pK_a, and log D predictions from the SAMPL7 blind challenge.

Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, Marilyn R. Gunner, Karol Francisco, Carlo Ballatore, Stefan M. Kast, David L. Mobley

J. Comput. Aided Mol. Des., 2021

2020

Standard state free energies, not pK_as, are ideal for describing small molecule protonation and tautomeric states.

Marilyn R. Gunner, Taichi Murakami, Ariën S. Rustenburg, Mehtap Isik, John D. Chodera

J. Comput. Aided Mol. Des., 2020

2009

MCCE2: Improving protein p<i>K</i>_a calculations with extensive side chain rotamer sampling.

Yifan Song, Junjun Mao, Marilyn R. Gunner

J. Comput. Chem., 2009