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Rapid Simulation of Unprocessed DEER Decay Data for Protein Fold Prediction.

Del Alamo D, Tessmer MH, Stein RA, Feix JB, Mchaourab HS, Meiler J.

Biophys J. 2020 Jan 21;118(2):366-375. doi: 10.1016/j.bpj.2019.12.011. Epub 2019 Dec 18.


Probing the solution structure of the E. coli multidrug transporter MdfA using DEER distance measurements with nitroxide and Gd(III) spin labels.

Yardeni EH, Bahrenberg T, Stein RA, Mishra S, Zomot E, Graham B, Tuck KL, Huber T, Bibi E, Mchaourab HS, Goldfarb D.

Sci Rep. 2019 Aug 29;9(1):12528. doi: 10.1038/s41598-019-48694-0.


The N-terminal domain of an archaeal multidrug and toxin extrusion (MATE) transporter mediates proton coupling required for prokaryotic drug resistance.

Jagessar KL, Mchaourab HS, Claxton DP.

J Biol Chem. 2019 Aug 23;294(34):12807-12814. doi: 10.1074/jbc.RA119.009195. Epub 2019 Jul 9.


Mechanism of allosteric modulation of P-glycoprotein by transport substrates and inhibitors.

Dastvan R, Mishra S, Peskova YB, Nakamoto RK, Mchaourab HS.

Science. 2019 May 17;364(6441):689-692. doi: 10.1126/science.aav9406.


Structural, functional, and behavioral insights of dopamine dysfunction revealed by a deletion in SLC6A3.

Campbell NG, Shekar A, Aguilar JI, Peng D, Navratna V, Yang D, Morley AN, Duran AM, Galli G, O'Grady B, Ramachandran R, Sutcliffe JS, Sitte HH, Erreger K, Meiler J, Stockner T, Bellan LM, Matthies HJG, Gouaux E, Mchaourab HS, Galli A.

Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3853-3862. doi: 10.1073/pnas.1816247116. Epub 2019 Feb 12.


Transgenic zebrafish models reveal distinct molecular mechanisms for cataract-linked αA-crystallin mutants.

Wu SY, Zou P, Mishra S, Mchaourab HS.

PLoS One. 2018 Nov 26;13(11):e0207540. doi: 10.1371/journal.pone.0207540. eCollection 2018.


Structural Basis of H+-Dependent Conformational Change in a Bacterial MATE Transporter.

Kusakizako T, Claxton DP, Tanaka Y, Maturana AD, Kuroda T, Ishitani R, Mchaourab HS, Nureki O.

Structure. 2019 Feb 5;27(2):293-301.e3. doi: 10.1016/j.str.2018.10.004. Epub 2018 Nov 15.


Movement of the RecG Motor Domain upon DNA Binding Is Required for Efficient Fork Reversal.

Warren GM, Stein RA, Mchaourab HS, Eichman BF.

Int J Mol Sci. 2018 Oct 6;19(10). pii: E3049. doi: 10.3390/ijms19103049.


Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics.

Hustedt EJ, Marinelli F, Stein RA, Faraldo-Gómez JD, Mchaourab HS.

Biophys J. 2018 Oct 2;115(7):1200-1216. doi: 10.1016/j.bpj.2018.08.008. Epub 2018 Aug 16.


Engineering of a Polydisperse Small Heat-Shock Protein Reveals Conserved Motifs of Oligomer Plasticity.

Mishra S, Chandler SA, Williams D, Claxton DP, Koteiche HA, Stewart PL, Benesch JLP, Mchaourab HS.

Structure. 2018 Aug 7;26(8):1116-1126.e4. doi: 10.1016/j.str.2018.05.015. Epub 2018 Jul 5.


Sodium and proton coupling in the conformational cycle of a MATE antiporter from Vibrio cholerae.

Claxton DP, Jagessar KL, Steed PR, Stein RA, Mchaourab HS.

Proc Natl Acad Sci U S A. 2018 Jul 3;115(27):E6182-E6190. doi: 10.1073/pnas.1802417115. Epub 2018 Jun 18.


Mechanism of NMDA receptor channel block by MK-801 and memantine.

Song X, Jensen MØ, Jogini V, Stein RA, Lee CH, Mchaourab HS, Shaw DE, Gouaux E.

Nature. 2018 Apr;556(7702):515-519. doi: 10.1038/s41586-018-0039-9. Epub 2018 Apr 18.


Conformational transitions of the sodium-dependent sugar transporter, vSGLT.

Paz A, Claxton DP, Kumar JP, Kazmier K, Bisignano P, Sharma S, Nolte SA, Liwag TM, Nayak V, Wright EM, Grabe M, Mchaourab HS, Abramson J.

Proc Natl Acad Sci U S A. 2018 Mar 20;115(12):E2742-E2751. doi: 10.1073/pnas.1718451115. Epub 2018 Mar 5.


Loss of αB-crystallin function in zebrafish reveals critical roles in the development of the lens and stress resistance of the heart.

Mishra S, Wu SY, Fuller AW, Wang Z, Rose KL, Schey KL, Mchaourab HS.

J Biol Chem. 2018 Jan 12;293(2):740-753. doi: 10.1074/jbc.M117.808634. Epub 2017 Nov 21.


Direct Spectroscopic Detection of ATP Turnover Reveals Mechanistic Divergence of ABC Exporters.

Collauto A, Mishra S, Litvinov A, Mchaourab HS, Goldfarb D.

Structure. 2017 Aug 1;25(8):1264-1274.e3. doi: 10.1016/j.str.2017.06.014. Epub 2017 Jul 14.


The growing world of small heat shock proteins: from structure to functions.

Carra S, Alberti S, Arrigo PA, Benesch JL, Benjamin IJ, Boelens W, Bartelt-Kirbach B, Brundel BJJM, Buchner J, Bukau B, Carver JA, Ecroyd H, Emanuelsson C, Finet S, Golenhofen N, Goloubinoff P, Gusev N, Haslbeck M, Hightower LE, Kampinga HH, Klevit RE, Liberek K, Mchaourab HS, McMenimen KA, Poletti A, Quinlan R, Strelkov SV, Toth ME, Vierling E, Tanguay RM.

Cell Stress Chaperones. 2017 Jul;22(4):601-611. doi: 10.1007/s12192-017-0787-8. Epub 2017 Mar 31. Review.


Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein.

Verhalen B, Dastvan R, Thangapandian S, Peskova Y, Koteiche HA, Nakamoto RK, Tajkhorshid E, Mchaourab HS.

Nature. 2017 Mar 30;543(7647):738-741. doi: 10.1038/nature21414. Epub 2017 Mar 13.


Alternating access mechanisms of LeuT-fold transporters: trailblazing towards the promised energy landscapes.

Kazmier K, Claxton DP, Mchaourab HS.

Curr Opin Struct Biol. 2017 Aug;45:100-108. doi: 10.1016/ Epub 2016 Dec 30. Review.


Expression of Cataract-linked γ-Crystallin Variants in Zebrafish Reveals a Proteostasis Network That Senses Protein Stability.

Wu SY, Zou P, Fuller AW, Mishra S, Wang Z, Schey KL, Mchaourab HS.

J Biol Chem. 2016 Dec 2;291(49):25387-25397. Epub 2016 Oct 21.


Lipids modulate the conformational dynamics of a secondary multidrug transporter.

Martens C, Stein RA, Masureel M, Roth A, Mishra S, Dawaliby R, Konijnenberg A, Sobott F, Govaerts C, Mchaourab HS.

Nat Struct Mol Biol. 2016 Aug;23(8):744-51. doi: 10.1038/nsmb.3262. Epub 2016 Jul 11.


Mechanism of NMDA Receptor Inhibition and Activation.

Zhu S, Stein RA, Yoshioka C, Lee CH, Goehring A, Mchaourab HS, Gouaux E.

Cell. 2016 Apr 21;165(3):704-14. doi: 10.1016/j.cell.2016.03.028. Epub 2016 Apr 7.


Unfolding of a Temperature-Sensitive Domain Controls Voltage-Gated Channel Activation.

Arrigoni C, Rohaim A, Shaya D, Findeisen F, Stein RA, Nurva SR, Mishra S, Mchaourab HS, Minor DL Jr.

Cell. 2016 Feb 25;164(5):922-36. doi: 10.1016/j.cell.2016.02.001.


Revealing an outward-facing open conformational state in a CLC Cl(-)/H(+) exchange transporter.

Khantwal CM, Abraham SJ, Han W, Jiang T, Chavan TS, Cheng RC, Elvington SM, Liu CW, Mathews II, Stein RA, Mchaourab HS, Tajkhorshid E, Maduke M.

Elife. 2016 Jan 22;5. pii: e11189. doi: 10.7554/eLife.11189.


Protonation-dependent conformational dynamics of the multidrug transporter EmrE.

Dastvan R, Fischer AW, Mishra S, Meiler J, Mchaourab HS.

Proc Natl Acad Sci U S A. 2016 Feb 2;113(5):1220-5. doi: 10.1073/pnas.1520431113. Epub 2016 Jan 19.


Characterization of the Domain Orientations of E. coli 5'-Nucleotidase by Fitting an Ensemble of Conformers to DEER Distance Distributions.

Krug U, Alexander NS, Stein RA, Keim A, Mchaourab HS, Sträter N, Meiler J.

Structure. 2016 Jan 5;24(1):43-56. doi: 10.1016/j.str.2015.11.007. Epub 2015 Dec 24.


Navigating Membrane Protein Structure, Dynamics, and Energy Landscapes Using Spin Labeling and EPR Spectroscopy.

Claxton DP, Kazmier K, Mishra S, Mchaourab HS.

Methods Enzymol. 2015;564:349-87. doi: 10.1016/bs.mie.2015.07.026. Epub 2015 Aug 29.


A chimeric prokaryotic pentameric ligand-gated channel reveals distinct pathways of activation.

Schmandt N, Velisetty P, Chalamalasetti SV, Stein RA, Bonner R, Talley L, Parker MD, Mchaourab HS, Yee VC, Lodowski DT, Chakrapani S.

J Gen Physiol. 2015 Oct;146(4):323-40. doi: 10.1085/jgp.201511478.


Species-Specific Structural and Functional Divergence of α-Crystallins: Zebrafish αBa- and Rodent αA(ins)-Crystallin Encode Activated Chaperones.

Koteiche HA, Claxton DP, Mishra S, Stein RA, McDonald ET, Mchaourab HS.

Biochemistry. 2015 Sep 29;54(38):5949-58. doi: 10.1021/acs.biochem.5b00678. Epub 2015 Sep 17.


A conserved role of αA-crystallin in the development of the zebrafish embryonic lens.

Zou P, Wu SY, Koteiche HA, Mishra S, Levic DS, Knapik E, Chen W, Mchaourab HS.

Exp Eye Res. 2015 Sep;138:104-13. doi: 10.1016/j.exer.2015.07.001. Epub 2015 Jul 4.


Room-temperature distance measurements of immobilized spin-labeled protein by DEER/PELDOR.

Meyer V, Swanson MA, Clouston LJ, Boratyński PJ, Stein RA, Mchaourab HS, Rajca A, Eaton SS, Eaton GR.

Biophys J. 2015 Mar 10;108(5):1213-9. doi: 10.1016/j.bpj.2015.01.015.


Conformational cycle and ion-coupling mechanism of the Na+/hydantoin transporter Mhp1.

Kazmier K, Sharma S, Islam SM, Roux B, Mchaourab HS.

Proc Natl Acad Sci U S A. 2014 Oct 14;111(41):14752-7. doi: 10.1073/pnas.1410431111. Epub 2014 Sep 29.


Structure and dynamics of AMPA receptor GluA2 in resting, pre-open, and desensitized states.

Dürr KL, Chen L, Stein RA, De Zorzi R, Folea IM, Walz T, Mchaourab HS, Gouaux E.

Cell. 2014 Aug 14;158(4):778-792. doi: 10.1016/j.cell.2014.07.023. Epub 2014 Aug 7.


Conformational dynamics of the nucleotide binding domains and the power stroke of a heterodimeric ABC transporter.

Mishra S, Verhalen B, Stein RA, Wen PC, Tajkhorshid E, Mchaourab HS.

Elife. 2014 May 16;3:e02740. doi: 10.7554/eLife.02740.


Conformational dynamics of ligand-dependent alternating access in LeuT.

Kazmier K, Sharma S, Quick M, Islam SM, Roux B, Weinstein H, Javitch JA, McHaourab HS.

Nat Struct Mol Biol. 2014 May;21(5):472-9. doi: 10.1038/nsmb.2816. Epub 2014 Apr 20.


Protonation drives the conformational switch in the multidrug transporter LmrP.

Masureel M, Martens C, Stein RA, Mishra S, Ruysschaert JM, Mchaourab HS, Govaerts C.

Nat Chem Biol. 2014 Feb;10(2):149-55. doi: 10.1038/nchembio.1408. Epub 2013 Dec 8.


Drosophila melanogaster: a novel animal model for the behavioral characterization of autism-associated mutations in the dopamine transporter gene.

Hamilton PJ, Campbell NG, Sharma S, Erreger K, Hansen FH, Saunders C, Belovich AN, Sahai MA, Cook EH, Gether U, McHaourab HS, Matthies HJ, Sutcliffe JS, Galli A.

Mol Psychiatry. 2013 Dec;18(12):1235. doi: 10.1038/mp.2013.157. No abstract available.


Structure and pH-induced structural rearrangements of the putative multidrug efflux pump EmrD in liposomes probed by site-directed spin labeling.

Steed PR, Zou P, Trone KE, Mchaourab HS.

Biochemistry. 2013 Nov 12;52(45):7964-74. doi: 10.1021/bi4012385. Epub 2013 Nov 1.


RosettaEPR: rotamer library for spin label structure and dynamics.

Alexander NS, Stein RA, Koteiche HA, Kaufmann KW, McHaourab HS, Meiler J.

PLoS One. 2013 Sep 5;8(9):e72851. doi: 10.1371/journal.pone.0072851. eCollection 2013.


De novo mutation in the dopamine transporter gene associates dopamine dysfunction with autism spectrum disorder.

Hamilton PJ, Campbell NG, Sharma S, Erreger K, Herborg Hansen F, Saunders C, Belovich AN; NIH ARRA Autism Sequencing Consortium, Sahai MA, Cook EH, Gether U, McHaourab HS, Matthies HJ, Sutcliffe JS, Galli A.

Mol Psychiatry. 2013 Dec;18(12):1315-23. doi: 10.1038/mp.2013.102. Epub 2013 Aug 27.


Na⁺-substrate coupling in the multidrug antiporter norm probed with a spin-labeled substrate.

Steed PR, Stein RA, Mishra S, Goodman MC, McHaourab HS.

Biochemistry. 2013 Aug 27;52(34):5790-9. doi: 10.1021/bi4008935. Epub 2013 Aug 15.


On the origin of large flexibility of P-glycoprotein in the inward-facing state.

Wen PC, Verhalen B, Wilkens S, Mchaourab HS, Tajkhorshid E.

J Biol Chem. 2013 Jun 28;288(26):19211-20. doi: 10.1074/jbc.M113.450114. Epub 2013 May 8.


Structural refinement from restrained-ensemble simulations based on EPR/DEER data: application to T4 lysozyme.

Islam SM, Stein RA, McHaourab HS, Roux B.

J Phys Chem B. 2013 May 2;117(17):4740-54. doi: 10.1021/jp311723a. Epub 2013 Apr 11.


Cryoelectron microscopy analysis of small heat shock protein 16.5 (Hsp16.5) complexes with T4 lysozyme reveals the structural basis of multimode binding.

Shi J, Koteiche HA, McDonald ET, Fox TL, Stewart PL, McHaourab HS.

J Biol Chem. 2013 Feb 15;288(7):4819-30. doi: 10.1074/jbc.M112.388132. Epub 2012 Dec 30.


Direct observation of T4 lysozyme hinge-bending motion by fluorescence correlation spectroscopy.

Yirdaw RB, McHaourab HS.

Biophys J. 2012 Oct 3;103(7):1525-36. doi: 10.1016/j.bpj.2012.07.053. Epub 2012 Oct 2.


Crystal structure of an activated variant of small heat shock protein Hsp16.5.

McHaourab HS, Lin YL, Spiller BW.

Biochemistry. 2012 Jun 26;51(25):5105-12. doi: 10.1021/bi300525x. Epub 2012 Jun 15.


Cataract-linked γD-crystallin mutants have weak affinity to lens chaperones α-crystallins.

Mishra S, Stein RA, McHaourab HS.

FEBS Lett. 2012 Feb 17;586(4):330-6. doi: 10.1016/j.febslet.2012.01.019. Epub 2012 Jan 28.


Sequence, structure, and dynamic determinants of Hsp27 (HspB1) equilibrium dissociation are encoded by the N-terminal domain.

McDonald ET, Bortolus M, Koteiche HA, Mchaourab HS.

Biochemistry. 2012 Feb 14;51(6):1257-68. doi: 10.1021/bi2017624. Epub 2012 Feb 3.


Toward the fourth dimension of membrane protein structure: insight into dynamics from spin-labeling EPR spectroscopy.

McHaourab HS, Steed PR, Kazmier K.

Structure. 2011 Nov 9;19(11):1549-61. doi: 10.1016/j.str.2011.10.009. Review.


Studies of the mechanistic details of the pH-dependent association of botulinum neurotoxin with membranes.

Mushrush DJ, Koteiche HA, Sammons MA, Link AJ, McHaourab HS, Lacy DB.

J Biol Chem. 2011 Jul 29;286(30):27011-8. doi: 10.1074/jbc.M111.256982. Epub 2011 Jun 7.


Conformational changes underlying calcium/calmodulin-dependent protein kinase II activation.

Hoffman L, Stein RA, Colbran RJ, Mchaourab HS.

EMBO J. 2011 Apr 6;30(7):1251-62. doi: 10.1038/emboj.2011.40. Epub 2011 Feb 22.

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