Publications by authors named "Emad Tajkhorshid"

100Publications

The structures of Secretory and dimeric Immunoglobulin A.

Elife 2020 Oct 27;9. Epub 2020 Oct 27.

Department of Biochemistry, University of Illinois-Urbana Champaign, Urbana, United States.

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http://dx.doi.org/10.7554/eLife.56098DOI Listing
October 2020

Knockout of VDAC1 in H9c2 Cells Promotes Oxidative Stress-Induced Cell Apoptosis through Decreased Mitochondrial Hexokinase II Binding and Enhanced Glycolytic Stress.

Cell Physiol Biochem 2020 Sep;54(5):853-874

Department of Anesthesiology, Medical College of Wisconsin, Milwaukee, WI, USA,

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http://dx.doi.org/10.33594/000000274DOI Listing
September 2020

Structural basis for the reaction cycle of DASS dicarboxylate transporters.

Elife 2020 09 1;9. Epub 2020 Sep 1.

Skirball Institute of Biomolecular Medicine, New York University School of Medicine, New York, United States.

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http://dx.doi.org/10.7554/eLife.61350DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7553777PMC
September 2020

Twisting and tilting of a mechanosensitive molecular probe detects order in membranes.

Chem Sci 2020 Jun 21;11(22):5637-5649. Epub 2020 May 21.

NIH Center for Macromolecular Modeling and Bioinformatics , Beckman Institute for Advanced Science and Technology , Department of Biochemistry , Center for Biophysics and Quantitative Biology , University of Illinois at Urbana-Champaign , Urbana , Illinois , USA . Email: ; Tel: +1-217-244-6914.

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http://dx.doi.org/10.1039/d0sc02175jDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7433777PMC
June 2020

Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD.

J Chem Inf Model 2020 Sep 1. Epub 2020 Sep 1.

NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.jcim.0c00745DOI Listing
September 2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD.

J Chem Phys 2020 Jul;153(4):044130

NIH Center for Macromolecular Modeling and Bioinformatics, Theoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

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http://dx.doi.org/10.1063/5.0014475DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7395834PMC
July 2020

Aquaporin-7: A Dynamic Aquaglyceroporin With Greater Water and Glycerol Permeability Than Its Bacterial Homolog GlpF.

Front Physiol 2020 30;11:728. Epub 2020 Jun 30.

Department of Physiology and Biophysics, School of Medicine, Case Western Reserve University, Cleveland, OH, United States.

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http://dx.doi.org/10.3389/fphys.2020.00728DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7339978PMC
June 2020

Membrane Interactions of Cy3 and Cy5 Fluorophores and Their Effects on Membrane-Protein Dynamics.

Biophys J 2020 Jul 2;119(1):24-34. Epub 2020 Jun 2.

Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois; Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2020.05.027DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7335937PMC
July 2020

Identifying mutation hotspots reveals pathogenetic mechanisms of KCNQ2 epileptic encephalopathy.

Sci Rep 2020 03 16;10(1):4756. Epub 2020 Mar 16.

Department of Molecular and Integrative Physiology, University of Illinois at Urbana-Champaign, Urbana, Illinois, 61801, USA.

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http://dx.doi.org/10.1038/s41598-020-61697-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7075958PMC
March 2020

Polymer-Peptide Conjugates Convert Amyloid into Protein Nanobundles through Fragmentation and Lateral Association.

ACS Appl Nano Mater 2020 Feb 10;3(2):937-945. Epub 2019 Sep 10.

Department of Materials Science and Engineering, University of Illinois, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acsanm.9b01331DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7059651PMC
February 2020

Multivalent Polymer-Peptide Conjugates-A General Platform for Inhibiting Amyloid Beta Peptide Aggregation.

ACS Macro Lett 2019 Oct 30;8(10):1365-1371. Epub 2019 Sep 30.

Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL, 61801.

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http://dx.doi.org/10.1021/acsmacrolett.9b00559DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7059649PMC
October 2019

Aberrant Expression of a Non-muscle RBFOX2 Isoform Triggers Cardiac Conduction Defects in Myotonic Dystrophy.

Dev Cell 2020 03 27;52(6):748-763.e6. Epub 2020 Feb 27.

Department of Biochemistry, University of Illinois, Urbana-Champaign, Urbana, IL, USA; Carl R. Woese Institute for Genomic Biology, University of Illinois, Urbana-Champaign, Urbana, IL, USA; Cancer Center at Illinois, University of Illinois, Urbana-Champaign, Urbana, IL, USA. Electronic address:

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http://dx.doi.org/10.1016/j.devcel.2020.01.037DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7098852PMC
March 2020

Menthol Binding to the Human α4β2 Nicotinic Acetylcholine Receptor Facilitated by Its Strong Partitioning in the Membrane.

J Phys Chem B 2020 03 2;124(10):1866-1880. Epub 2020 Mar 2.

Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, and Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.jpcb.9b10092DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7094167PMC
March 2020

Cryo-EM structures of a lipid-sensitive pentameric ligand-gated ion channel embedded in a phosphatidylcholine-only bilayer.

Proc Natl Acad Sci U S A 2020 01 7;117(3):1788-1798. Epub 2020 Jan 7.

Department of Molecular and Integrative Physiology, University of Illinois at Urbana-Champaign, Urbana, IL 61801;

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http://dx.doi.org/10.1073/pnas.1906823117DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6983364PMC
January 2020

Locking Two Rigid-body Bundles in an Outward-Facing Conformation: The Ion-coupling Mechanism in a LeuT-fold Transporter.

Sci Rep 2019 12 20;9(1):19479. Epub 2019 Dec 20.

NIH Center for Macromolecular Modeling and Bioinformatics, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, United States.

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http://dx.doi.org/10.1038/s41598-019-55722-6DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6925253PMC
December 2019

An Activity-Based Sensing Approach for the Detection of Cyclooxygenase-2 in Live Cells.

Angew Chem Int Ed Engl 2020 02 6;59(8):3307-3314. Epub 2020 Feb 6.

Department of Chemistry, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, USA.

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http://dx.doi.org/10.1002/anie.201914845DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7416425PMC
February 2020

Computational Dissection of Membrane Transport at a Microscopic Level.

Trends Biochem Sci 2020 Mar 5;45(3):202-216. Epub 2019 Dec 5.

NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Electronic address:

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http://dx.doi.org/10.1016/j.tibs.2019.09.001DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7024014PMC
March 2020

Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures.

Structure 2019 12 25;27(12):1745-1759. Epub 2019 Nov 25.

Department of Pharmaceutical Chemistry, University of California, San Francisco, CA 94158, USA; Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, San Francisco, CA 94158, USA; California Institute for Quantitative Biosciences, University of California, San Francisco, San Francisco, CA 94158, USA. Electronic address:

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http://dx.doi.org/10.1016/j.str.2019.11.002DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7108332PMC
December 2019

Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes.

J Comput Chem 2020 03 25;41(6):489-499. Epub 2019 Nov 25.

Center for Biophysics and Quantitative Biology, Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois, 61801.

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http://dx.doi.org/10.1002/jcc.26109DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7000246PMC
March 2020

Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism.

Cell 2019 11;179(5):1098-1111.e23

Department of Physics, NSF Center for the Physics of Living Cells, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.

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http://dx.doi.org/10.1016/j.cell.2019.10.021DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7075482PMC
November 2019

Probing cholesterol binding and translocation in P-glycoprotein.

Biochim Biophys Acta Biomembr 2020 01 30;1862(1):183090. Epub 2019 Oct 30.

NIH Center for Molecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2019.183090DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6934093PMC
January 2020

Binding partner- and force-promoted changes in αE-catenin conformation probed by native cysteine labeling.

Sci Rep 2019 10 25;9(1):15375. Epub 2019 Oct 25.

Departments of Structural Biology and Molecular & Cellular Physiology, Stanford University School of Medicine, Stanford, CA, 94305, USA.

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http://dx.doi.org/10.1038/s41598-019-51816-3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6814714PMC
October 2019

A Chalcogen-Bonding Cascade Switch for Planarizable Push-Pull Probes.

Angew Chem Int Ed Engl 2019 10 20;58(44):15752-15756. Epub 2019 Sep 20.

Department of Organic Chemistry, University of Geneva, Geneva, Switzerland.

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http://dx.doi.org/10.1002/anie.201909741DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7035594PMC
October 2019

A network of phosphatidylinositol 4,5-bisphosphate binding sites regulates gating of the Ca-activated Cl channel ANO1 (TMEM16A).

Proc Natl Acad Sci U S A 2019 10 12;116(40):19952-19962. Epub 2019 Sep 12.

Department of Cell Biology, Emory University School of Medicine, Atlanta, GA 30322;

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http://dx.doi.org/10.1073/pnas.1904012116DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6778221PMC
October 2019

Structural Insights into the Lipid A Transport Pathway in MsbA.

Structure 2019 07 23;27(7):1114-1123.e3. Epub 2019 May 23.

Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S09692126193012
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http://dx.doi.org/10.1016/j.str.2019.04.007DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6610721PMC
July 2019

Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport.

Nature 2019 05 24;569(7754):141-145. Epub 2019 Apr 24.

Vollum Institute, Oregon Health & Science University, Portland, OR, USA.

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http://dx.doi.org/10.1038/s41586-019-1135-1DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6750207PMC
May 2019

Pro-Nifuroxazide Self-Assembly Leads to Triggerable Nanomedicine for Anti-cancer Therapy.

ACS Appl Mater Interfaces 2019 May 13;11(20):18074-18089. Epub 2019 May 13.

Department of Bioengineering , University of Illinois at Urbana-Champaign , Urbana 61801 , United States.

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http://pubs.acs.org/doi/10.1021/acsami.9b01343
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http://dx.doi.org/10.1021/acsami.9b01343DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066988PMC
May 2019

Main-chain mutagenesis reveals intrahelical coupling in an ion channel voltage-sensor.

Nat Commun 2018 11 29;9(1):5055. Epub 2018 Nov 29.

Program in Chemical Biology, Department of Physiology and Pharmacology, Oregon Health Sciences University, Portland, 97239, OR, USA.

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http://dx.doi.org/10.1038/s41467-018-07477-3DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6265297PMC
November 2018

Calcium-Induced Lipid Nanocluster Structures: Sculpturing of the Plasma Membrane.

Biochemistry 2018 12 4;57(50):6897-6905. Epub 2018 Dec 4.

School of Chemical Sciences , University of Illinois at Urbana-Champaign , Urbana , Illinois 61801 , United States.

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http://dx.doi.org/10.1021/acs.biochem.8b01069DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6475452PMC
December 2018

Probing key elements of teixobactin-lipid II interactions in membranes.

Chem Sci 2018 Sep 20;9(34):6997-7008. Epub 2018 Jul 20.

Department of Biochemistry , Center for Biophysics and Quantitative Biology , Beckman Institute for Advanced Science and Technology , University of Illinois at Urbana-Champaign , Urbana , Illinois 61801 , USA . Email: ; Email:

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http://dx.doi.org/10.1039/c8sc02616eDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6124899PMC
September 2018

Selective Permeability of Carboxysome Shell Pores to Anionic Molecules.

J Phys Chem B 2018 10 21;122(39):9110-9118. Epub 2018 Sep 21.

Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Center for Biophysics and Quantitative Biology, Beckman Institute for Advanced Science and Technology , University of Illinois at Urbana-Champaign , Urbana , Illinois 61801-3028 , United States.

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http://dx.doi.org/10.1021/acs.jpcb.8b06822DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6311388PMC
October 2018

Constructing atomic structural models into cryo-EM densities using molecular dynamics - Pros and cons.

J Struct Biol 2018 11 7;204(2):319-328. Epub 2018 Aug 7.

NIH Center for Macromolecular Modeling and Bioinformatics, University of Illinois at Urbana-Champaign, Urbana, IL 61801, United States; Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, United States; Department of Biochemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, United States; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, United States.

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https://linkinghub.elsevier.com/retrieve/pii/S10478477183019
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http://dx.doi.org/10.1016/j.jsb.2018.08.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6394829PMC
November 2018

Microscopic view of lipids and their diverse biological functions.

Curr Opin Struct Biol 2018 08 23;51:177-186. Epub 2018 Jul 23.

Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Electronic address:

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http://dx.doi.org/10.1016/j.sbi.2018.07.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6221948PMC
August 2018

Electrostatic lock in the transport cycle of the multidrug resistance transporter EmrE.

Proc Natl Acad Sci U S A 2018 08 19;115(32):E7502-E7511. Epub 2018 Jul 19.

Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, IL 61801;

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http://dx.doi.org/10.1073/pnas.1722399115DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6094130PMC
August 2018

Sensitivity of peripheral membrane proteins to the membrane context: A case study of phosphatidylserine and the TIM proteins.

Biochim Biophys Acta Biomembr 2018 10 18;1860(10):2126-2133. Epub 2018 Jun 18.

Program in Biophysical Sciences, Institute for Biophysical Dynamics, The University of Chicago, Chicago, IL, United States of America; Department of Chemistry, The University of Chicago, Chicago, IL, United States of America; James Franck Institute, The University of Chicago, Chicago, IL, United States of America. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2018.06.010DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6290684PMC
October 2018

Bacterial denitrifying nitric oxide reductases and aerobic respiratory terminal oxidases use similar delivery pathways for their molecular substrates.

Biochim Biophys Acta Bioenerg 2018 09 5;1859(9):712-724. Epub 2018 Jun 5.

Department of Biochemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Street, Urbana, IL 61801, USA; NIH Center for Macromolecular Modeling and Bioinformatics, 405 North Mathews Avenue, Urbana, IL 61801, USA; Beckman Institute for Advanced Science and Technology, 405 N. Mathews Avenue, Urbana, IL 61801, USA; Center for Biophysics and Quantitative Biology, 179 Looomis, MC-704, 1110 Green Street, Urbana, IL 61801, USA. Electronic address:

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http://dx.doi.org/10.1016/j.bbabio.2018.06.002DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6078787PMC
September 2018

A "cross-stitched" peptide with improved helicity and proteolytic stability.

Org Biomol Chem 2018 05;16(20):3702-3706

Department of Medicinal Chemistry and Pharmacognosy and UI Cancer Center, University of Illinois at Chicago, 833 S. Wood St., Chicago, IL 60612, USA.

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http://dx.doi.org/10.1039/c8ob00790jDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5993042PMC
May 2018

Cytochrome aa Oxygen Reductase Utilizes the Tunnel Observed in the Crystal Structures To Deliver O for Catalysis.

Biochemistry 2018 04 29;57(14):2150-2161. Epub 2018 Mar 29.

Department of Biochemistry, NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology , University of Illinois at Urbana-Champaign , Urbana , Illinois 61801 , United States.

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http://dx.doi.org/10.1021/acs.biochem.7b01194DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5936630PMC
April 2018

Molecular insight into drug exporters within the cellular membrane.

Authors:
Emad Tajkhorshid

Pharmacol Res 2018 07 10;133:328. Epub 2018 Mar 10.

NIH Center for Macromolecular Modeling and Bioinformatics, Department of Biochemistry, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Electronic address:

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http://dx.doi.org/10.1016/j.phrs.2018.03.008DOI Listing
July 2018

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.

Biophys J 2018 02;114(3):577-583

NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois; Department of Biophysics, Ruhr University Bochum, Bochum, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2017.12.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5985026PMC
February 2018

Drug-Drug Interactions between Atorvastatin and Dronedarone Mediated by Monomeric CYP3A4.

Biochemistry 2018 02 14;57(5):805-816. Epub 2017 Dec 14.

Department of Biochemistry, ‡Center for Biophysics and Quantitative Biology, and §Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.7b01012DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5800941PMC
February 2018

Arachidonic Acid Metabolism by Human Cardiovascular CYP2J2 Is Modulated by Doxorubicin.

Biochemistry 2017 12 12;56(51):6700-6712. Epub 2017 Dec 12.

Department of Comparative Biosciences, ‡Department of Biochemistry, §Center for Biophysics and Computational Biology, ∥Beckman Institute for Advanced Science and Technology, and ⊥Department of Bioengineering, Neuroscience Program, University of Illinois Urbana-Champaign , Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.7b01025DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5743546PMC
December 2017

Salt bridges gate α-catenin activation at intercellular junctions.

Mol Biol Cell 2018 01 15;29(2):111-122. Epub 2017 Nov 15.

Department of Chemistry, University of Illinois, Urbana, IL 61801

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https://www.molbiolcell.org/doi/10.1091/mbc.E17-03-0168
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http://dx.doi.org/10.1091/mbc.E17-03-0168DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5909925PMC
January 2018

Chasing the open-state structure of pentameric ligand-gated ion channels.

J Gen Physiol 2017 Dec 31;149(12):1119-1138. Epub 2017 Oct 31.

Department of Molecular and Integrative Physiology, University of Illinois at Urbana-Champaign, Urbana, IL

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http://dx.doi.org/10.1085/jgp.201711803DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5715906PMC
December 2017

Coupling X-Ray Reflectivity and In Silico Binding to Yield Dynamics of Membrane Recognition by Tim1.

Biophys J 2017 Oct;113(7):1505-1519

Program in Biophysical Sciences, Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois; Department of Chemistry, The University of Chicago, Chicago, Illinois; James Franck Institute, The University of Chicago, Chicago, Illinois. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2017.08.003DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5627149PMC
October 2017

Lipids and ions traverse the membrane by the same physical pathway in the nhTMEM16 scramblase.

Elife 2017 09 16;6. Epub 2017 Sep 16.

Department of Biochemistry, Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, United States.

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http://dx.doi.org/10.7554/eLife.28671DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5628016PMC
September 2017

Activation and Desensitization Mechanism of AMPA Receptor-TARP Complex by Cryo-EM.

Cell 2017 Sep 17;170(6):1234-1246.e14. Epub 2017 Aug 17.

Vollum Institute, Oregon Health & Science University, Portland, OR 97239, USA; Howard Hughes Medical Institute, Oregon Health & Science University, Portland, OR 97239, USA. Electronic address:

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https://linkinghub.elsevier.com/retrieve/pii/S00928674173088
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http://dx.doi.org/10.1016/j.cell.2017.07.045DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5621841PMC
September 2017

Mitochondrial VDAC1: A Key Gatekeeper as Potential Therapeutic Target.

Front Physiol 2017 30;8:460. Epub 2017 Jun 30.

Department of Anesthesiology, Medical College of WisconsinMilwaukee, WI, United States.

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http://dx.doi.org/10.3389/fphys.2017.00460DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5491678PMC
June 2017

Critical Role of Water Molecules in Proton Translocation by the Membrane-Bound Transhydrogenase.

Structure 2017 07 22;25(7):1111-1119.e3. Epub 2017 Jun 22.

Department of Integrative Structural and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037, USA. Electronic address:

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http://dx.doi.org/10.1016/j.str.2017.05.022DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5524145PMC
July 2017

Dimeric structure of the uracil:proton symporter UraA provides mechanistic insights into the SLC4/23/26 transporters.

Cell Res 2017 Aug 16;27(8):1020-1033. Epub 2017 Jun 16.

State Key Laboratory of Membrane Biology, School of Life Sciences and School of Medicine, Tsinghua University, Beijing 100084, China.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5539350PMC
August 2017

Tribute to Klaus Schulten.

J Phys Chem B 2017 04;121(15):3203-3205

Centre National de la Recherche Scientifique, University of Illinois at Urbana-Champaign.

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April 2017

A membrane-embedded pathway delivers general anesthetics to two interacting binding sites in the ion channel.

J Biol Chem 2017 06 18;292(23):9480-9492. Epub 2017 Apr 18.

From the Center for Biophysics and Quantitative Biology,

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http://dx.doi.org/10.1074/jbc.M117.780197DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5465477PMC
June 2017

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

Nature 2017 03 13;543(7647):738-741. Epub 2017 Mar 13.

Department of Molecular Physiology and Biophysics, Vanderbilt University, Nashville, Tennessee 37232, USA.

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http://dx.doi.org/10.1038/nature21414DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5558441PMC
March 2017

Extension of the Highly Mobile Membrane Mimetic to Transmembrane Systems through Customized in Silico Solvents.

J Phys Chem B 2017 04 13;121(15):3764-3776. Epub 2017 Mar 13.

Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.jpcb.6b11378DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5558153PMC
April 2017

Structural basis of co-translational quality control by ArfA and RF2 bound to ribosome.

Nature 2017 01 11;541(7638):554-557. Epub 2017 Jan 11.

Department of Biochemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

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http://dx.doi.org/10.1038/nature21053DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5679781PMC
January 2017

Differential Membrane Binding Mechanics of Synaptotagmin Isoforms Observed in Atomic Detail.

Biochemistry 2017 Jan 20;56(1):281-293. Epub 2016 Dec 20.

Center for Biophysics and Quantitative Biology, Department of Biochemistry, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.6b00468DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5557660PMC
January 2017

Asymmetric Binding and Metabolism of Polyunsaturated Fatty Acids (PUFAs) by CYP2J2 Epoxygenase.

Biochemistry 2016 Dec 5;55(50):6969-6980. Epub 2016 Dec 5.

Department of Comparative Biosciences, ‡Department of Biochemistry, §Center for Biophysics and Quantitative Biology, ∥Beckman Institute for Advanced Science and Technology, and ⊥Neuroscience Program, Department of Bioengineering, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.6b01037DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5558443PMC
December 2016

X-ray structures define human P2X(3) receptor gating cycle and antagonist action.

Nature 2016 10 14;538(7623):66-71. Epub 2016 Sep 14.

Vollum Institute, Oregon Health &Science University, Portland, Oregon 97239, USA.

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http://dx.doi.org/10.1038/nature19367DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5161641PMC
October 2016

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2.

J Am Chem Soc 2016 09 7;138(37):12077-89. Epub 2016 Sep 7.

Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign , 405 North Mathews Avenue, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/jacs.6b01193DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5518707PMC
September 2016

TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD.

J Chem Inf Model 2016 06 1;56(6):1112-6. Epub 2016 Jun 1.

Insitute for Computational Molecular Science, Temple University , Philadelphia, Pennsylvania 19122, United States.

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http://dx.doi.org/10.1021/acs.jcim.6b00103DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5543333PMC
June 2016

The cellular membrane as a mediator for small molecule interaction with membrane proteins.

Biochim Biophys Acta 2016 10 6;1858(10):2290-2304. Epub 2016 May 6.

Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, United States; Department of Biochemistry, University of Illinois at Urbana-Champaign, United States; Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, United States; College of Medicine, University of Illinois at Urbana-Champaign, United States. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2016.04.016DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4983535PMC
October 2016

Conformational Dynamics of the Human Islet Amyloid Polypeptide in a Membrane Environment: Toward the Aggregation Prone Form.

Biochemistry 2016 Apr 22;55(13):2031-42. Epub 2016 Mar 22.

Center for Insoluble Protein Structures (inSPIN), Interdisciplinary Nanoscience Center (iNANO), and Department of Chemistry, Aarhus University , Langelandsgade 140, DK-8000 Aarhus, Denmark.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5733697PMC
April 2016

Atomic-level description of protein-lipid interactions using an accelerated membrane model.

Biochim Biophys Acta 2016 Jul 2;1858(7 Pt B):1573-83. Epub 2016 Mar 2.

Center for Biophysics and Quantitative Biology; Beckman Institute for Advanced Science and Technology; College of Medicine; Department of Biochemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801. Electronic address:

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http://dx.doi.org/10.1016/j.bbamem.2016.02.027DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4877275PMC
July 2016

Stapled Peptides with γ-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction.

Angew Chem Int Ed Engl 2016 Mar 1;55(13):4252-5. Epub 2016 Mar 1.

Department of Medicinal Chemistry and Pharmacognosy and UI Cancer Center, University of Illinois at Chicago, 833 S. Wood St., Chicago, IL, 60612, USA.

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http://dx.doi.org/10.1002/anie.201510557DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4964982PMC
March 2016

Molecular Basis for Differential Anion Binding and Proton Coupling in the Cl(-)/H(+) Exchanger ClC-ec1.

J Am Chem Soc 2016 Mar 26;138(9):3066-75. Epub 2016 Feb 26.

Department of Biochemistry, Center for Biophysics and Computational Biology, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign , Champaign, Illinois 61801, United States.

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http://dx.doi.org/10.1021/jacs.5b12062DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4898471PMC
March 2016

All the O2 Consumed by Thermus thermophilus Cytochrome ba3 Is Delivered to the Active Site through a Long, Open Hydrophobic Tunnel with Entrances within the Lipid Bilayer.

Biochemistry 2016 Mar 18;55(8):1265-78. Epub 2016 Feb 18.

Department of Biochemistry, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.5b01255DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5142635PMC
March 2016

CHARMM-GUI HMMM Builder for Membrane Simulations with the Highly Mobile Membrane-Mimetic Model.

Biophys J 2015 Nov;109(10):2012-22

Department of Molecular Biosciences and Center for Computational Biology, The University of Kansas, Lawrence, Kansas. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2015.10.008DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4656882PMC
November 2015

Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate antiporter.

Nat Commun 2015 Sep 29;6:8393. Epub 2015 Sep 29.

Department of Biochemistry, Beckman Institute for Advanced Science and Technology, and Center for Biophysics and Computational Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.

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http://www.nature.com/articles/ncomms9393
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4598623PMC
September 2015

Membrane Interaction of the Factor VIIIa Discoidin Domains in Atomistic Detail.

Biochemistry 2015 Oct 30;54(39):6123-31. Epub 2015 Sep 30.

Global Research, Novo Nordisk A/S , DK-2760 Måløv, Denmark.

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http://dx.doi.org/10.1021/acs.biochem.5b00417DOI Listing
October 2015

Incorporation of charged residues in the CYP2J2 F-G loop disrupts CYP2J2-lipid bilayer interactions.

Biochim Biophys Acta 2015 Oct 30;1848(10 Pt A):2460-2470. Epub 2015 Jul 30.

Department of Comparative Biosciences, University of Illinois Urbana-Champaign, Urbana IL 61801.

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http://dx.doi.org/10.1016/j.bbamem.2015.07.015DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4559526PMC
October 2015

Structural Determinants of the Mechanical Stability of α-Catenin.

J Biol Chem 2015 Jul 12;290(31):18890-903. Epub 2015 Jun 12.

From the Department of Biochemistry, Center for Biophysics and Computational Biology, Beckman Institute for Advanced Science and Technology, and

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http://www.jbc.org/lookup/doi/10.1074/jbc.M115.647941
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http://dx.doi.org/10.1074/jbc.M115.647941DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4521009PMC
July 2015

Efficient Exploration of Membrane-Associated Phenomena at Atomic Resolution.

J Membr Biol 2015 Jun 22;248(3):563-82. Epub 2015 May 22.

Department of Biochemistry, and Center for Biophysics and Computational Biology, Beckman Institute, University of Illinois at Urbana-Champaign, 405 N. Mathews Ave., Urbana, IL, 61801, USA.

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http://dx.doi.org/10.1007/s00232-015-9806-9DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4490090PMC
June 2015

Capturing Spontaneous Membrane Insertion of the Influenza Virus Hemagglutinin Fusion Peptide.

J Phys Chem B 2015 Jun 8;119(25):7882-93. Epub 2015 Jun 8.

Center for Biophysics and Computational Biology, Department of Biochemistry, College of Medicine, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.jpcb.5b02135DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5040216PMC
June 2015

Computational characterization of structural dynamics underlying function in active membrane transporters.

Curr Opin Struct Biol 2015 Apr 27;31:96-105. Epub 2015 Apr 27.

Department of Biochemistry, Center for Biophysics and Computational Biology, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, United States. Electronic address:

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http://dx.doi.org/10.1016/j.sbi.2015.04.001DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4476910PMC
April 2015

Mechanism of drug-drug interactions mediated by human cytochrome P450 CYP3A4 monomer.

Biochemistry 2015 Apr 25;54(13):2227-39. Epub 2015 Mar 25.

†Department of Biochemistry, ‡Center for Biophysics and Computational Biology, and §Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.5b00079DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4757451PMC
April 2015

Redox potential tuning through differential quinone binding in the photosynthetic reaction center of Rhodobacter sphaeroides.

Biochemistry 2015 Mar 23;54(12):2104-16. Epub 2015 Mar 23.

†Center for Biophysics and Computational Biology, ‡Department of Biochemistry, §Beckman Institute, and ∥Department of Veterinary Clinical Medicine, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.

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http://dx.doi.org/10.1021/acs.biochem.5b00033DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4925149PMC
March 2015

A highly tilted membrane configuration for the prefusion state of synaptobrevin.

Biophys J 2014 Nov;107(9):2112-21

Center for Biophysics and Computational Biology, Department of Physics, Department of Biochemistry, College of Medicine and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2014.09.013DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4223215PMC
November 2014

Membrane-induced structural rearrangement and identification of a novel membrane anchor in talin F2F3.

Biophys J 2014 Nov;107(9):2059-69

Center for Biophysics and Computational Biology, Department of Biochemistry, College of Medicine, and Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2014.09.022DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4223205PMC
November 2014

Changing the peptide specificity of a human T-cell receptor by directed evolution.

Nat Commun 2014 Nov 7;5:5223. Epub 2014 Nov 7.

Department of Biochemistry, University of Illinois, 600 South Matthews Avenue, Urbana, Illinois 61801, USA.

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http://dx.doi.org/10.1038/ncomms6223DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4225554PMC
November 2014