M R Gunner

Publication Activity (10 Years)

Years Active: 2020-2022
Publications (10 Years): 6

Top Topics

Molecular Dynamics Simulations

Capillary Electrophoresis

Top Venues

Journal of computer-aided molecular design

Photosynthesis research

The journal of physical chemistry. B

This page only lists publications with an associated author ORCID identifier.

Publications

Rongmei Judy Wei, Umesh Khaniya, Junjun Mao, Jinchan Liu, Victor S Batista, M R Gunner
Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers. Photosynthesis research (2022)
Rongmei Judy Wei, Yingying Zhang, Junjun Mao, Divya Kaur, Umesh Khaniya, M R Gunner
Comparison of proton transfer paths to the Q A and Q B sites of the Rb. sphaeroides photosynthetic reaction centers. Photosynthesis research 152 (2) (2022)
Umesh Khaniya, Junjun Mao, Rongmei Judy Wei, M R Gunner
Characterizing Protein Protonation Microstates Using Monte Carlo Sampling. The journal of physical chemistry. B 126 (13) (2022)
Teresa Danielle Bergazin, Nicolas Tielker, Yingying Zhang, Junjun Mao, M R Gunner, Karol Francisco, Carlo Ballatore, Stefan M Kast, David L Mobley
Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge. Journal of computer-aided molecular design 35 (7) (2021)
Mehtap Işık, Ariën S Rustenburg, Andrea Rizzi, M R Gunner, David L Mobley, John D Chodera
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions. Journal of computer-aided molecular design 35 (2) (2021)
M R Gunner, Taichi Murakami, Ariën S Rustenburg, Mehtap Işık, John D Chodera
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states. Journal of computer-aided molecular design 34 (5) (2020)