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Conformational landscapes of membrane proteins delineated by enhanced sampling molecular dynamics simulations.
Biochim Biophys Acta Biomembr. 2018 Apr;1860(4):909-926. doi: 10.1016/j.bbamem.2017.10.033. Epub 2017 Nov 4.
Biochim Biophys Acta Biomembr. 2018.
PMID: 29113819
Free article.
Review.
Inference of Calmodulin's Ca2+-Dependent Free Energy Landscapes via Gaussian Mixture Model Validation.
Westerlund AM, Harpole TJ, Blau C, Delemotte L.
Westerlund AM, et al. Among authors: harpole tj.
J Chem Theory Comput. 2018 Jan 9;14(1):63-71. doi: 10.1021/acs.jctc.7b00346. Epub 2017 Dec 6.
J Chem Theory Comput. 2018.
PMID: 29144736
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Gating interaction maps reveal a noncanonical electromechanical coupling mode in the Shaker K+ channel.
Fernández-Mariño AI, Harpole TJ, Oelstrom K, Delemotte L, Chanda B.
Fernández-Mariño AI, et al. Among authors: harpole tj.
Nat Struct Mol Biol. 2018 Apr;25(4):320-326. doi: 10.1038/s41594-018-0047-3. Epub 2018 Mar 26.
Nat Struct Mol Biol. 2018.
PMID: 29581567
Free PMC article.
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A Crucial Role for Side-Chain Conformation in the Versatile Charge Selectivity of Cys-Loop Receptors.
Harpole TJ, Grosman C.
Harpole TJ, et al.
Biophys J. 2019 May 7;116(9):1667-1681. doi: 10.1016/j.bpj.2019.03.022. Epub 2019 Apr 2.
Biophys J. 2019.
PMID: 31005237
Free PMC article.
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Side-chain conformation at the selectivity filter shapes the permeation free-energy landscape of an ion channel.
Harpole TJ, Grosman C.
Harpole TJ, et al.
Proc Natl Acad Sci U S A. 2014 Aug 5;111(31):E3196-205. doi: 10.1073/pnas.1408950111. Epub 2014 Jul 21.
Proc Natl Acad Sci U S A. 2014.
PMID: 25049389
Free PMC article.
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