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James C. Gumbart on Muck Rack

James C. Gumbart

As seen in: Nature, ACS Publications, Science Magazine, BioRxiv, Cell Press, Newswise, The Journal of Biological Chemistry
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Articles

Convergence is not correctness: context-dependent performance of enhanced-sampling methods across biological complexity

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By Christopher Kang, Cheng Chen, Chenyu Tang, Mengchen Zhou, Haohao Fu, James C. Gumbart, Ashkan Fakharzadeh, Mahmoud Moradi, Haochuan Chen, Rui Sun, Jonathan Harris, Benoît Roux, Christophe Chipot, Sergio Contreras Arredondo
| Nature Verified
Abstract Enhanced-sampling molecular dynamics is indispensable for studying biomolecular processes beyond the reach of conventional simulation, yet its reliability in realistic biological settings remains poorly characterized.
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Structural insights into the mechanism underpinning iron piracy in pathogenic Neisseria

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By Kantaro Murayama, Guanglin He, Nooshin Zandi, Shubham Dubey, Julie L. Stoudenmire, Gabriel Bury, Lixinhao Yang, Zixing Fan, Peihang Li, Yulia Pushkar, James C. Gumbart, Cynthia Cornelissen, Nicholas Noinaj, Gauree Wadhwa
| Science Magazine Verified
Abstract The pathogenesis of Neisseria hinges on the surface proteins TbpA and TbpB, which orchestrate the acquisition of iron from transferrin. TbpB selectively captures iron-loaded transferrin and delivers it to TbpA for iron import. We report a series of cryo–electron microscopy structures of trapped intermediates along the iron acquisition pathway.
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Martini 3 as a Transferable Force Field for Lipopolysaccharide Parametrization Click to copy article link Article link copied!

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By Gvantsa Gutishvili, Diane Lynch, James C. Gumbart
| dx.doi.org
Special Issue Published as part of The Journal of Physical Chemistry B special issue “At the Cutting Edge of Theoretical and Computational Biophysics”. Introduction Click to copy section linkSection link copied! The OM of Gram-negative bacteria plays a crucial role in maintaining bacterial integrity, mediating interactions with the environment, and contributing to pathogenicity.
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