Author

M. R. Gunner

Primary ORCID profile (0000-0003-1120-5776 · 2 papers)Unclaimed ORCID profile · follow to get notified of new preprints

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M. R. GunneriD2 papers · The Graduate Center, CUNY

Biology Disciplines

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Approach:statistical model· 2 Research Focus:benchmarking· 1 Approach:simulation· 1

Frequent Co-Authors

A. Rizzi· 1 shared A. S. Rustenburg· 1 shared D. Kaur· 1 shared D. L. Mobley· 1 shared G. W. Brudvig· 1 shared J. D. Chodera· 1 shared K. M. Reiss· 1 shared M. Isık· 1 shared

Activity by Year

2020-2021 · peak 1/yr

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10 top collaborators · 20 mutual co-author links

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1 shared paperBiophysics

A. Rizzi

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2 papers

Recent·Most cited

Proton egress pathway during the S1 to S2 transition of the Oxygen Evolving Complex ofPhotosystem II

D. Kaur, Y. Zhang, K. M. Reiss, M. Mandal, G. W. Brudvig, V. S. Batista, M. R. Gunner

The paper uses computational methods to analyze proton transfer pathways during the S1 to S2 transition of the Oxygen Evolving Complex in Photosystem II, identifying the broad channel as the most likely proton exit route.

bioRxiv · Jan 29, 2021 · PreprintBiophysics

Overview of the SAMPL6 pKa Challenge: Evaluating small molecule microscopic and macroscopic pKa predictions

M. Isık, A. S. Rustenburg, A. Rizzi, M. R. Gunner, D. L. Mobley, J. D. Chodera

The paper evaluates pKa prediction methods for drug-like molecules, finding that top submissions achieved RMSE of 0.7-1.0 pKa units, but significant inaccuracies remain, especially for sulfur-containing heterocycles and multiprotic molecules.

bioRxiv · Oct 15, 2020Biophysics