Research Publications

Recent publications involving HWI scientists

2024

• Selective Inhibition of hsp90 Paralogs: Uncovering the Role of Helix 1 in Grp94-Selective Ligand Binding. Que NLS, Seidler PM, Aw WJ, Chiosis G, Gewirth DT. Proteins. 2024 Oct 29. doi: 10.1002/prot.26756. Online ahead of print.
• Preparing research samples for safe arrival at centers and facilities: recipes for successful experiments. Bowman SEJ, Byrnes J, Russi S, Zimanyi CM. Acta Crystallogr F Struct Biol Commun. 2024 Aug 1;80(Pt 8):165-172. doi: 10.1107/S2053230X24006174.
• Reaching the potential of electron diffraction. Acehan, D, Spoth, KA, Budziszewski, GR, Snell, ME, Campomizzi, CS, Lynch, ML, Bowman, SEJ. Cell Reports Physical Science. 2024 Jun 19. doi: 10.1016/j.xcrp.2024.102007.
• Applying 3D ED/MicroED workflows toward the next frontiers. Aragon M, Bowman SEJ, Chen CH, Cruz MJ, Decato DA, Eng ET, Flatt KM, Gulati S, Li Y, Lomba CJ, Mercado B, Miller J, Palatinus L, Rice WJ, Waterman D, Zimanyi CM. Acta Crystallogr C Struct Chem. 2024 Jun 1. doi: 10.1107/S2053229624004078.
• ATOMDANCE: Kernel-based denoising and choreographic analysis for protein dynamic comparison. Babbitt GA, Rajendran M, Lynch ML, Asare-Bediako R, Mouli LT, Ryan CJ, Srivastava H, Rynkiewicz P, Phadke K, Reed ML, Moore N, Ferran MC, Fokoue EP. Biophys J. 2024 Mar 21:S0006-3495(24)00204-2. doi: 10.1016/j.bpj.2024.03.024.
• Structural transitions modulate the chaperone activities of Grp94. Amankwah YS, Fleifil Y, Unruh E, Collins P, Wang Y, Vitou K, Bates A, Obaseki I, Sugoor M, Alao JP, McCarrick RM, Gewirth DT, Sahu ID, Li Z, Lorigan GA, Kravats AN. Proc Natl Acad Sci U S A. 2024 Mar 19;121(12):e2309326121.

2023

• Membrane potential accelerates sugar uptake by stabilizing the outward facing conformation of the Na/glucose symporter vSGLT. Khan F, Elgeti M, Grandfield S, Paz A, Naughton FB, Marcoline FV, Althoff T, Ermolova N, Wright EM, Hubbell WL, Grabe M, Abramson J. Nat Commun. 2023 Nov 18;14(1):7511. doi: 10.1038/s41467-023-43119-z.
• Evolution of drug resistance drives destabilization of flap region dynamics in HIV-1 protease. Rajendran, M, Ferran, MC, Mouli, L, Babbitt, GA, Lynch, ML. Biophysical Reports. 2023, 3, 100121.
• A suicidal mechanism for the exquisite temperature sensitivity of TRPV1. Mugo A, Chou R, Chin F, Liu B, Jiang QX, Qin F. Proc Natl Acad Sci U S A. 2023 Sep 5;120(36):e2300305120. doi: 10.1073/pnas.2300305120. Epub 2023 Aug 28.
• Biochemical characterization of a GDP-mannose transporter from Chaetomium thermophilum. Premageetha GPR, Dhanabalan KV, Bose S, Manjunath L, Joseph D, Paz A, Grandfield S, Nayak V, Bredeston LM, Abramson J, Subramanian R. PLOS ONE. 2023, PMID: 37079572.
• Chromogranin B (CHGB) is dimorphic and responsible for dominant anion channels delivered to cell surface via regulated secretion. Yadav GP, Wang H, Ouwendijk J, Cross S, Wang Q, Qin F, Verkade P, Zhu MX, Jiang QX. Front Mol Neurosci. 2023 Jun 26;16:1205516. doi: 10.3389/fnmol.2023.1205516. eCollection 2023.
• High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography. Budziszewski, GR, Snell, ME, Wright, TR, Lynch, ML, Bowman, SEJ. J. Vis. Exp. 2023 (193), e65211.
• 20 years of crystal hits: progress and promise in ultrahigh-throughput crystallization screening. Lynch, ML, Snell, ME, Potter, SA, Snell, EH, Bowman, SEJ. Acta Cryst. 2023 D79, 198-205.

2022

• Repurposed dihydroorotate dehydrogenase inhibitors with efficacy against drug-resistant Acinetobacter baumannii. Russo TA, Umland TC, Deng X, El Mazouni F, Kokkonda S, Olson R, Carlino-MacDonald U, Beanan J, Alvarado CL, Tomchick DR, Hutson A, Chen H, Posner B, Rathod PK, Charman SA, Phillips MA. Proc Natl Acad Sci U S A. 2022 Dec 20;119(51)
• The mechanisms of chromogranin B-regulated Cl- homeostasis. Jiang QX, Yadav G.
  Biochem Soc Trans. 2022 Dec 16;50(6):1659-1672.
• Label-free affinity screening, design and synthesis of inhibitors targeting the Mycobacterium tuberculosis L-alanine dehydrogenase. Kim HB, Bacik JP, Wu R, Jha RK, Hebron M, Triandafillou C, McCown JE, Baek NI, Kim JH, Kim YJ, Goulding CW, Strauss CEM, Schmidt JG, Shetye GS, Ryoo S, Jo EK, Jeon YH, Hung LW, Terwilliger TC, Kim CY. PLoS One. 2022 Nov 17;17(11):e0277670.
• Structural Analysis of the Complex of Human Transthyretin with 3′,5′-Dichlorophenylanthranilic Acid at 1.5 Å Resolution. Cody V, Truong JQ, Holdsworth BA, Holien JK, Richardson SJ, Chalmers DK, Craik DJ. Molecules. 2022 Oct 25;27(21):7206. 
• Cryo-EM structure-based selection of computed ligand poses enables design of MTA-synergic PRMT5 inhibitors of better potency. Zhou W, Yadav GP, Yang X, Qin F, Li C, Jiang QX. Commun Biol. 2022 Oct 3;5(1):1054.
• Computational identification of a systemic antibiotic for gram-negative bacteria. Miller RD, Iinishi A, Modaresi SM, Yoo BK, Curtis TD, Lariviere PJ, Liang L, Son S, Nicolau S, Bargabos R, Morrissette M, Gates MF, Pitt N, Jakob RP, Rath P, Maier T, Malyutin AG, Kaiser JT, Niles S, Karavas B, Ghiglieri M, Bowman SEJ, Rees DC, Hiller S, Lewis K. Nat Microbiol. 2022 Oct;7(10):1661-1672.
• Selective targeting of GARP-LTGFβ axis in the tumor microenvironment augments PD-1 blockade via enhancing CD8+ T cell antitumor immunity. Li A, Chang Y, Song NJ, Wu X, Chung D, Riesenberg BP, Velegraki M, Giuliani GD, Das K, Okimoto T, Kwon H, Chakravarthy KB, Bolyard C, Wang Y, He K, Gatti-Mays M, Das J, Yang Y, Gewirth DT, Ma Q, Carbone D, Li Z. J Immunother Cancer. 2022 Sep;10(9):e005433.
• Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature. Moreno-Chicano T, Carey LM, Axford D, Beale JH, Doak RB, Duyvesteyn HME, Ebrahim A, Henning RW, Monteiro DCF, Myles DA, Owada S, Sherrell DA, Straw ML, Šrajer V, Sugimoto H, Tono K, Tosha T, Tews I, Trebbin M, Strange RW, Weiss KL, Worrall JAR, Meilleur F, Owen RL, Ghiladi RA, Hough MA. IUCrJ. 2022 Jul 25;9(Pt 5):610-624.
• Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers. Holmes S, Kirkwood HJ, Bean R, Giewekemeyer K, Martin AV, Hadian-Jazi M, Wiedorn MO, Oberthür D, Marman H, Adriano L, Al-Qudami N, Bajt S, Barák I, Bari S, Bielecki J, Brockhauser S, Coleman MA, Cruz-Mazo F, Danilevski C, Dörner K, Gañán-Calvo AM, Graceffa R, Fanghor H, Heymann M, Frank M, Kaukher A, Kim Y, Kobe B, Knoška J, Laurus T, Letrun R, Maia L, Messerschmidt M, Metz M, Michelat T, Mills G, Molodtsov S, Monteiro DCF, Morgan AJ, Münnich A, Peña Murillo GE, Previtali G, Round A, Sato T, Schubert R, Schulz J, Shelby M, Seuring C, Sellberg JA, Sikorski M, Silenzi A, Stern S, Sztuk-Dambietz J, Szuba J, Trebbin M, Vagovic P, Ve T, Weinhausen B, Wrona K, Xavier PL, Xu C, Yefanov O, Nugent KA, Chapman HN, Mancuso AP, Barty A, Abbey B, Darmanin C. Nat Commun. 2022 Aug 11;13(1):4708.
• Three-Dimensional Modeling of Thyroid Hormone Metabolites Binding to the Cancer-Relevant αvβ3 Integrin: In-Silico Based Study. Tobi D, Krashin E, Davis PJ, Cody V, Ellis M, Ashur-Fabian O. Front Endocrinol (Lausanne). 2022 May 27;13:895240.
• The Gamification of XFEL Education Using XFEL Crystal Blaster. Kabayiza F, Woodruff SB, Bauer WJ. Crystals 2022, 12, 671.
• Ensemble clustering of longitudinal bivariate biomarker profiles to group patients by patterns of disease progression. Lynch, ML, DeGruttola, V. Int. J. Data Sci. Anal. 2022 May 04. doi.org/10.1007/s41060-022-00323-2.
  
• CDC7 kinase (DDK) inhibition disrupts DNA replication leading to mitotic catastrophe in Ewing sarcoma. Martin JC, Sims JR, Gupta A, Hagoel TJ, Gao L, Lynch ML, Woloszynska A, Melendy T, Kane JF, Kuechle J, Ohm JE. Cell Death Discov. 2022 Feb 26;8(1):85.
  
• From Protein Design to the Energy Landscape of a Cold Unfolding Protein. Pulavarti SVSRK, Maguire JB, Yuen S, Harrison JS, Griffin J, Premkumar L, Esposito EA, Makhatadze GI, Garcia AE, Weiss TM, Snell EH, Kuhlman B, Szyperski T. J. Phys Chem B. 2022 Feb 17;126(6):1212-1231.
• Single-Run Catalysis and Kinetic Control of Human Telomerase Holoenzyme. Jiang QX. Adv Exp Med Biol. 2022;1371:109-129.
• Clinicopathological and molecular analysis of a BCOR-CCNB3+ undifferentiated sarcoma of the kidney reveals significant epi-generic alterations.Hagoel TJ, Cortez Gomez E, Gupta A, Twist CJ, Kozielski R, Martin JC, Gao L, Kuechle J, Singh PK, Lynch M, Wei L, Liu S, Wang J, Ohm JE.Cold Spring Harb Mol Case Stud. 2022 Jan 10.
• Biological networks across scales. Bogdan, P, Caetano-Anolles, Jolles, A, Kim, H, Morris, J, Murphy, C, Royer, Snell EH, Steinbrenner, A. and Strausfeld, N. (2021) Integrative and Comparative BiologyIntegr Comp Biol. 2022 Feb 5;61(6):1991-2010.

2021

• Plug-and-play polymer microfluidic chips for hydrated, room temperature, fixed-target serial crystallography. Gilbile D, Shelby ML, Lyubimov AY, Wierman JL, Monteiro DCF, Cohen AE, Russi S, Coleman MA, Frank M, Kuhl TL. Lab Chip. 2021 Dec. 7. doi: 10.1039/d1lc00810b.
• Using photocaging for fast time-resolved structural biology studies. Monteiro DCF, Amoah E, Rogers C, Pearson AR. Acta Crystallogr D Struct Biol. (2021) Oct 1;77(Pt 10):1218-1232
• A capillary-based microfluidic device enables primary high-throughput room-temperature crystallographic screening. Sui S, Mulichak A, Kulathila R, McGee J, Filiatreault D, Saha S, Cohen A, Song J, Hung H, Selway J, Kirby C, Shrestha OK, Weihofen W, Fodor M, Xu M, Chopra R, Perry SL. J Appl Crystallogr. 2021 Jun 14;54(Pt 4):1034-1046.
• Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing. Durdagi S, Dağ C, Dogan B, Yigin M, Avsar T, Buyukdag C, Erol I, Ertem FB, Calis S, Yildirim G, Orhan MD, Guven O, Aksoydan B, Destan E, Sahin K, Besler SO, Oktay L, Shafiei A, Tolu I, Ayan E, Yuksel B, Peksen AB, Gocenler O, Yucel AD, Can O, Ozabrahamyan S, Olkan A, Erdemoglu E, Aksit F, Tanisali G, Yefanov OM, Barty A, Tolstikova A, Ketawala GK, Botha S, Dao H, Hayes B, Liang M, Seaberg MH, Hunter MS, Batyuk A, Mariani V, Su Z, Poitevin F, Yoon CH, Kupitz C, Sierra RG, Snell EH, and DeMirci H. Structure 2021, 76, 74-85.
• High-Resolution Structures of K+ Channels. Jiang QX. (2021) Handb Exp Pharmacol. 267:51-81
• Exploiting replication stress as a novel therapeutic intervention. Martin JC, Hoegel TJ, Lynch ML, Woloszynska A, Melendy T, Ohm JE. Mol Cancer Res. 2021 Feb;19(2):192-206. Epub 2020 Oct 5.
• Functional binding dynamics relevant to the evolution of zoonotic spillovers in endemic and emergent Betacoronavirus strains. Rynkiewicz, P, Lynch, ML, Feng, C, Hudson, AO, Babbitt, GA. (2021)  Journal of Biomolecular Structure and Dynamics 2021, Jul 21, 1-19.
  
• Role of Endolysosome Function in Iron Metabolism and Brain Carcinogenesis. Halcrow, PW, Lynch, ML, Geiger, JD, Ohm, JE. (2021)  Seminars in Cancer Biology in press.
• Structural biology in the time of COVID-19: perspectives on methods and milestones. Lynch, ML, Snell, EH, Bowman, SEJ. (2021) IUCrJ 8, 3, 335-341.
• A SAXS based approach to rationally evaluate radical scavengers – toward eliminating radiation damage in solution and crystallographic studies. Stachowski, TR, Snell, ME, Snell, EH. (2021) Journal of Synchrotron Radiation. 28(5), 1309-1320 (2021).
• High-Resolution Structures of K+ Channels. Jiang, Q-X. in: Handbook of Experimental Pharmacology. Springer, Berlin, Heidelberg (2021).
• X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Günther S, Reinke PYA, Fernández-García Y, Lieske J, Lane TJ, Ginn HM, Koua FHM, Ehrt C, Ewert W, Oberthuer D, Yefanov O, Meier S, Lorenzen K, Krichel B, Kopicki JD, Gelisio L, Brehm W, Dunkel I, Seychell B, Gieseler H, Norton-Baker B, Escudero-Pérez B, Domaracky M, Saouane S, Tolstikova A, White TA, Hänle A, Groessler M, Fleckenstein H, Trost F, Galchenkova M, Gevorkov Y, Li C, Awel S, Peck A, Barthelmess M, Schluenzen F, Lourdu Xavier P, Werner N, Andaleeb H, Ullah N, Falke S, Srinivasan V, França BA, Schwinzer M, Brognaro H, Rogers C, Melo D, Zaitseva-Doyle JJ, Knoska J, Peña-Murillo GE, Mashhour AR, Hennicke V, Fischer P, Hakanpää J, Meyer J, Gribbon P, Ellinger B, Kuzikov M, Wolf M, Beccari AR, Bourenkov G, von Stetten D, Pompidor G, Bento I, Panneerselvam S, Karpics I, Schneider TR, Garcia-Alai MM, Niebling S, Günther C, Schmidt C, Schubert R, Han H, Boger J, Monteiro DCF, Zhang L, Sun X, Pletzer-Zelgert J, Wollenhaupt J, Feiler CG, Weiss MS, Schulz EC, Mehrabi P, Karničar K, Usenik A, Loboda J, Tidow H, Chari A, Hilgenfeld R, Uetrecht C, Cox R, Zaliani A, Beck T, Rarey M, Günther S, Turk D, Hinrichs W, Chapman HN, Pearson AR, Betzel C, Meents A. (2021) Science Apr 2:eabf7945. doi: 10.1126/science.abf7945. Online ahead of print.
• Microgravity as an environment for macromolecular crystallization – an outlook in the era of space stations and commercial space flight. Snell EH and Helliwell JR. (2021) Crystallography Reviews, 8th April, 1-44.
• SAXS structure of homodimeric oxyHemoglobin III from bivalve Lucina pectinata. Marchany-Rivera D, Estremera-Andújar RA, Nieves-Marrero C, Ruiz-Martínez CR, Bauer W, López-Garriga. (2021). Biopolymers. Apr 1:e23427. doi: 10.1002/bip.23427.
• A science education model for large collaborative centers. Bauer WJ, Woodruff SB. (2021) Structural Dynamics, Mar 5, 8, 020402-1-020402-6.
• Homogeneous batch micro-crystallization of proteins from ammonium sulfate. Stohrer C, Horrell S, Meier S, Sans M, von Stetten D, Hough M, Goldman A, Monteiro DCF, Pearson AR. (2021), Acta Cryst D, 77, 194-204.
• Polo: an open-source graphical user interface for crystallization screening. Holleman, ET, Duguid, E, Keefe, LJ, and Bowman, SEJ. (2021) Journal of Applied Crystallography, 54(2), 673-679.
• Regulation of OATP1B1 function by tyrosine kinase-mediated phosphorylation. Hayden E, Chen M, Pasquariello KZ, Gibson AA, Petti JJ, Shen S, Qu J, Ong SS, Chen T, Jin Y, Uddin ME, Huang KM, Paz A, Sparreboom A, Hu S, Sprowl JA. (2021) Clin Cancer Res. 15, 4301-4310.

2020

• SAXS studies of X-ray induced disulfide bond damage: Engineering high-resolution insight from a low-resolution technique. Stachowski, TR, Snell, ME, and Snell, EH. (2020) PLOS Nov. 17th.
• The Structures of SctK and SctD from Pseudomonas aeruginosa Reveal the Interface of the Type III Secretion System Basal Body and Sorting Platform. Muthuramalingam M, Whittier SK, Lovell S, Battaile KP, Tachiyama S, Johnson DK, Picking WL, Picking WD.  Journal of Molecular Biology, 432(24).
• Crystallization of ApoA1 and ApoE4 Nanolipoprotein Particles and Initial XFEL-Based Structural Studies. Shelby, ML, Gilbile D, Grant TD, Bauer, WJ, Segelke B, He W, Evans, AC, Crespo, N, Fischer, P, Pakendorf, T, Hennicke ,V, Hunter, MS, Batyuk, A, Barthelmess, M, Meents, A, Kuhl, TL, Frank, M, and Coleman, MA. Crystals 2020, 10(10), 886.
• Function and evolution of B-Raf loop dynamics relevant to cancer recurrence under drug inhibition. Babbitt, GA, Lynch, ML, McCoy, M, Fokoue, EP, Hudson, AO. (2020)  Journal of Biomolecular Structure and Dynamics. (2020) (epub ahead of print 8 Sep.).
• Deploying Big Data to Crack the Genotype to Phenotype Code. Westerman, EL, Bowman, SEJ, Davidson, B, Davis, MC, Larson, ER, Sanford, C. (2020) Integrative and Comparative Biology. 60(2):385-396.
• Allosteric regulation of lysosomal enzyme recognition by the cation-independent mannose 6-phosphate receptor. Olson LJ, Misra SK, Ishihara M, Battaile KP, Grant OC, Sood A, Woods RJ, Kim JP, Tiemeyer M, Ren G, Sharp JS, Dahms NM. Commun Biol. 2020 Sep 9;3(1):498.
• Microfluidic polyimide gas dynamic virtual nozzles for serial crystallography. Vakili M, Vasireddi R, Gwozdz PV, Monteiro DCF, Heymann M, Blick RH, Trebbin M. (2020) Rev Sci Instrum. (2020) Aug 1;91(8):085108.
• Need for Speed: Examining Protein Behavior during CryoEM Grid Preparation at Different Timescales. Klebl DP, Gravett MSC, Kontziampasis D, Wright DJ, Bon RS, Monteiro DCF, Trebbin M, Sobott F, White HD, Darrow MC, Thompson RF, Muench SP. (2020). Structure. 2020 Aug 15. Online ahead of print.
• A searchable database of crystallization cocktails in the PDB: Analyzing the chemical condition space. Lynch, ML, Dudek, MF, Bowman, SEJ. (2020). Patterns. 1(4):100024.
• New techniques for studying biomembranes. Jiang, Q-X (editor). CRC Press 2020., Taylor and Francis Group..
• Introduction: New tools for challenges in membrane biology. Jiang, Q-X. Chapter 1, pages 1-8 in New Techniques for studying biomembranes, CRC Press 2020, Taylor and Francis Group.
• Reconstituted Membrane Systems for Assaying Membrane Proteins in Controlled Lipid Environments. Jiang, Q-X, Yadav, G.P. Chapter 6, pages 93-122 in New Techniques for studying biomembranes, CRC Press 2020, Taylor and Francis Group.
• Inhibition of LSD1 in MDS progenitors restores differentiation of CD141Hi conventional dendritic cells. Srivastava, P, Tzetzo, SL, Gomez, EC, Eng, KH, Sait, SNJ, Kuechle, JB, Singh, PK, De Jong, K, Wiatrowski, KR, Peresie, J, Dimitroff, A, Lynch, ML, Wang, J, Abrams, S, Griffiths, EA, & Nemeth, M. (2020). Leukemia 34: 2460–2472.
• Sample Deposition Onto cryo-EM Grids: From Sprays to Jets and Back. Klebl DP, Monteiro DCF, Kontziampasis D, Kopf F, Sobott F, White HD, Trebbin M, Muench SP. Acta Crystallogr D Struct Biol. 2020 Apr 1;76(Pt 4):340-349. doi: 10.1107/S2059798320002958. Epub 2020 Mar 25.
• Structural Insights Into Conformational Switching in Latency-Associated Peptide Between Transforming Growth Factor β-1 Bound and Unbound States. Stachowski TR, Snell ME, Snell EH. 2020 Feb 6;7(Pt 2):238-252. doi: 10.1107/S205225251901707X. eCollection 2020 Mar 1
• 3D-MiXD: 3D-printed X-ray-compatible Microfluidic Devices for Rapid, Low-Consumption Serial Synchrotron Crystallography Data Collection in Flow. Monteiro DCF, von Stetten D, Stohrer C, Sans M, Pearson AR, Santoni G, van der Linden P, Trebbin M. IUCrJ. 2020 Jan 16;7(Pt 2):207-219. doi: 10.1107/S2052252519016865. eCollection 2020 Mar 1.
• XFEL and NMR Structures of Francisella Lipoprotein Reveal Conformational Space of Drug Target Against Tularemia. Zook J, Shekhar M, Hansen D, Conrad C, Grant T, Gupta C, White T, Barty A, Basu S, Zhao Y, Zatsepin N, Ishchenko A, Batyuk A, Gati C, Li C, Galli L, Coe J, Hunter M, Liang M, Weierstall U, Nelson G, James D, Stauch B, Craciunescu F, Thifault D, Liu W, Cherezov V, Singharoy A, Fromme P.  Structure. 2020 May 5;28(5):540-547.e3. doi: 10.1016/j.str.2020.02.005. Epub 2020 Mar 5.
• Structural Kinetics of MsbA Investigated by Stopped-Flow Time-Resolved Small-Angle X-Ray Scattering. Josts I, Gao Y, Monteiro DCF, Niebling S, Nitsche J, Veith K, Gräwert TW, Blanchet CE, Schroer MA, Huse N, Pearson AR, Svergun DI, Tidow H. Structure 2020, 28(3), 348-354.
• A Fixed-Target Platform for Serial Femtosecond Crystallography in a Hydrated Environment. Shelby ML, Gilbile D, Grant TD, Seuring C, Segelke BW, He W, Evans AC, Pakendorf T, Fischer P, Hunter MS, Batyuk A, Barthelmess M, Meents A, Coleman MA, Kuhl TL, Frank M. IUCrJ. 2020 Jan 1;7(Pt 1):30-41. doi: 10.1107/S2052252519014003.
• Thrombin contributes to cancer immune evasion via proteolysis of platelet-bound GARP to activate LTGF-β. Metelli A, Wu BX, Riesenberg B, Guglietta S, Huck JD, Mills C, Li A, Rachidi S, Krieg C, Rubinstein MP, Gewirth DT, Sun S, Lilly MB, Wahlquist AH, Carbone DP, Yang Y, Liu B, Li Z. Sci Transl Med. 2020 Jan 8;12(525). pii: eaay4860. doi: 10.1126/scitranslmed.aay4860.
• High-Throughput PIXE as an Essential Quantitative Assay for Accurate Metalloprotein Structural Analysis: Development and Application. Grime GW, Zeldin OB, Snell ME, Lowe ED, Hunt JF, Montelione GT, Tong L, Snell EH, Garman EF. J Am Chem Soc. (2020) Jan 8;142(1):185-197. doi: 10.1021/jacs.9b09186.

2019

• Membrane protein megahertz crystallography at the European XFEL. Gisriel, C, Coe J, Letrun R, Yefanov OM, Luna-Chavez C, Stander NE, Lisova S, Mariani V, Kuhn M, Aplin S, Grant TD, Dörner K, Sato T, Echelmeier A, Cruz Villarreal J, Hunter MS, Wiedorn MO, Knoska J, Mazalova V, Roy-Chowdhury S, Yang JH, Jones A, Bean R, Bielecki J, Kim Y, Mills G, Weinhausen B, Meza JD, Al-Qudami N, Bajt S, Brehm G, Botha S, Boukhelef D, Brockhauser S, Bruce BD, Coleman MA, Danilevski C, Discianno E, Dobson Z, Fangohr H, Martin-Garcia JM, Gevorkov Y, Hauf S, Hosseinizadeh A, Januschek F, Ketawala GK, Kupitz C, Maia L, Manetti M, Messerschmidt M, Michelat T, Mondal J, Ourmazd A, Previtali G, Sarrou I, Schön S, Schwander P, Shelby ML, Silenzi A, Sztuk-Dambietz J, Szuba J, Turcato M, White TA, Wrona K, Xu C, Abdellatif MH, Zook JD, Spence JCH, Chapman HN, Barty A, Kirian RA, Frank M, Ros A, Schmidt M, Fromme R, Mancuso AP, Fromme P, Zatsepin NA. Nat Commun. (2019) Nov 4;10(1):5021. doi: 10.1038/s41467-019-12955-3.
• Solution blow spinning of polymer/nanocomposite micro-/nanofibers with tunable diameters and morphologies using a gas dynamic virtual nozzle. Vasireddi R, Kruse J, Vakili M, Kulkarni S, Keller TF, Monteiro DCF, Trebbin M. Scientific Reports 2019, 9. doi: 10.1038/s41598-019-50477-6.
• Evaluation of serial crystallographic structure determination within megahertz pulse trains. Yefanov O, Oberthür D, Bean R, Wiedorn MO, Knoska J, Pena G, Awel S, Gumprecht L, Domaracky M, Sarrou I, Lourdu Xavier P, Metz M, Bajt S, Mariani V, Gevorkov Y, White TA, Tolstikova A, Villanueva-Perez P, Seuring C, Aplin S, Estillore AD, Küpper J, Klyuev A, Kuhn M, Laurus T, Graafsma H, Monteiro DCF, Trebbin M, Maia FRNC, Cruz-Mazo F, Gañán-Calvo AM, Heymann M, Darmanin C, Abbey B, Schmidt M, Fromme P, Giewekemeyer K, Sikorski M, Graceffa R, Vagovic P, Kluyver T, Bergemann M, Fangohr H, Sztuk-Dambietz J, Hauf S, Raab N, Bondar V, Mancuso AP, Chapman H, Barty A. Structural Dynamics, 2019, 6(6).
• Structural and ligand binding analyses of the periplasmic sensor domain of RsbU in Chlamydia trachomatis support a role in TCA cycle regulation.Soules KR, Dmitriev A, LaBrie SD, Dimond ZE, May BH, Johnson DK, Zhang Y, Battaile KP, Lovell S, Hefty PS. Mol Microbiol. (2019). doi: 10.1111/mmi.14401.
• 3D printed droplet generation devices for serial femtosecond crystallography enabled by surface coating. Echelmeier A, Kim D, Cruz Villarreal J, Coe J, Quintana S, Brehm G, Egatz-Gomez A, Nazari R, Sierra RG, Koglin JE, Batyuk A, Hunter MS, Boutet S, Zatsepin N, Kirian RA, Grant TD, Fromme P, Ros A. J Appl Crystallogr. 2019 Aug 29;52(Pt 5):997-1008. doi: 10.1107/S1600576719010343. 
• Crystal and solution structures of human oncoprotein Musashi-2 N-terminal RNA recognition motif 1. Lan L, Xing M, Kashipathy M, Douglas J, Gao P, Battaile K, Hanzlik R, Lovell S, Xu L. Proteins. (2019). Epub ahead of print. doi: 10.1002/prot.25836.
• NECA derivatives exploit the paralog-specific properties of the Site 3 side pocket of Grp94, the ER Hsp90. Huck JD, Que NLS, Immormino RM, Shrestha L, Taldone T, Chiosis G, Gewirth DT. J Biol Chem. 2019 Sep 9. pii: jbc.RA119.009960. doi: 10.1074/jbc.RA119.009960.
• Structural knowledge or X-ray damage. A case study on xylose isomerase illustrating both. Taberman, H, Bury, CS, van der Woerd MJ, Snell EH, Garman EF. J. Synchrotron Radiation. (2019). 26, 931-944.
• Solution structure and biochemical characterization of a spare part protein that restores activity to an oxygen-damaged glycyl radical enzyme. Bowman SEJ, Backman LRF, Bjork RE, Andorfer MC, Yori S, Caruso A, Stultz CM, Drennan CL. J Biol Inorg Chem. 2019 24:817.  doi: 10.1007/s00775-019-01681-2. 
• Development of substituted pyrido[3,2-d]pyrimidines as potent and selective dihydrofolate reductase inhibitors for pneumocystis pneumonia infection. Shah K, Queener S, Cody V, Pace J, Gangjee A. Bioorg Med Chem Lett. 2019 Aug 1;29(15):1874-1880. doi: 10.1016/j.bmcl.2019.06.004. Epub 2019 Jun 4.
• Structural consequences of transforming growth factor beta-1 activation from near-therapeutic X-ray doses. Stachowski, T, Grant, TD, Snell, EH. Journal of Synchrotron Radiation 2019, 26, 967-979.
• Structures of Hsp90α and Hsp90β bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity. Huck JD, Que NLS, Sharma S, Taldone T, Chiosis G, Gewirth DT.  Proteins. 2019 May 29. doi: 10.1002/prot.25750. [Epub ahead of print] PMID: 31141217.
• Small Molecule Inhibitors of the BfrB-Bfd Interaction Decrease Pseudomonas aeruginosa Fitness and Potentiate Fluoroquinolone Activity. Punchi Hewage AND, Yao H, Nammalwar B, Gnanasekaran KK, Lovell S, Bunce RA, Eshelman K, Phaniraj SM, Lee MM, Peterson BR, Battaile KP, Reitz AB, Rivera M.  J Am Chem Soc. 2019 May 22;141(20):8171-8184. doi: 10.1021/jacs.9b00394. Epub 2019 May 9.
• Structural basis of ligand recognition at the human MT₁ melatonin receptor. Stauch B, Johansson LC, McCorvy JD, Patel N, Han GW, Huang XP, Gati C, Batyuk A, Slocum ST, Ishchenko A, Brehm W, White TA, Michaelian N, Madsen C, Zhu L, Grant TD, Grandner JM, Shiriaeva A, Olsen RHJ, Tribo AR, Yous S, Stevens RC, Weierstall U, Katritch V, Roth BL, Liu W, Cherezov V. Nature. 2019 May;569(7755):284-288. doi: 10.1038/s41586-019-1141-3. Epub 2019 Apr 24.
• A cryo-EM grid preparation device for time-resolved structural studies. Kontziampasis D, Klebl DP, Iadanza MG, Scarff CA, Kopf F, Sobott F, Monteiro DCF, Trebbin M, Muench SP, White HD. IUCrJ 2019, 6(6), 1024-1031.
• Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection. Molinaro AL, Kashipathy MM, Lovell S, Battaile KP, Coussens NP, Shen M, Daines DA. J Bacteriol. 2019 May 22;201(12). pii: e00026-19. doi: 10.1128/JB.00026-19. Print 2019 Jun 15.
• Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease. Galasiti Kankanamalage AC, Weerawarna PM, Rathnayake AD, Kim Y, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC. Proteins. 2019 Jul;87(7):579-587. doi: 10.1002/prot.25682. Epub 2019 Apr 1.
• Crystal structure of human mitochondrial trifunctional protein, a fatty acid β-oxidation metabolon. Xia C, Fu Z, Battaile KP, Kim JP. Proc Natl Acad Sci U S A. 2019 Mar 26;116(13):6069-6074. doi: 10.1073/pnas.1816317116. Epub 2019 Mar 8.
• Protein and RNA dynamical fingerprinting. Niessen KA, Xu M, George DK, Chen MC, Ferré-D’Amaré AR, Snell EH, Cody V, Pace J, Schmidt M, Markelz AG. Nat Commun. 2019 Mar 4;10(1):1026. doi: 10.1038/s41467-019-08926-3. 
• Snapshot of an oxygen intermediate in the catalytic reaction of cytochrome c oxidase. Ishigami I, Lewis-Ballester A, Echelmeier A, Brehm G, Zatsepin NA, Grant TD, Coe JD, Lisova S, Nelson G, Zhang S, Dobson ZF, Boutet S, Sierra RG, Batyuk A, Fromme P, Fromme R, Spence JCH, Ros A, Yeh SR, Rousseau DL.Proc Natl Acad Sci U S A. 2019 Feb 26;116(9):3572-3577. doi: 10.1073/pnas.1814526116. Epub 2019 Feb 11
• Potential impact of combined inhibition of 3α-oxidoreductases and 5α-reductases on prostate cancer. Fiandalo MV, Gewirth DT, Mohler JL. Asian J Urol. 2019 Jan;6(1):50-56. doi: 10.1016/j.ajur.2018.09.002. Epub 2018 Sep 26. Review. PMID: 30775248
• X-ray Emission Spectroscopy at X-ray Free Electron Lasers: Limits to Observation of the Classical Spectroscopic Response for Electronic Structure Analysis. Jensen SC, Sullivan B, Hartzler DA, Aguilar JM, Awel S, Bajt S, Basu S, Bean R, Chapman HN, Conrad C, Frank M, Fromme R, Martin-Garcia JM, Grant TD, Heymann M, Hunter MS, Ketawala G, Kirian RA, Knoska J, Kupitz C, Li X, Liang M, Lisova S, Mariani V, Mazalova V, Messerschmidt M, Moran M, Nelson G, Oberthür D, Schaffer A, Sierra RG, Vaughn N, Weierstall U, Wiedorn MO, Xavier PL, Yang JH, Yefanov O, Zatsepin NA, Aquila A, Fromme P, Boutet S, Seidler GT, Pushkar Y. J Phys Chem Lett. 2019 Feb 7;10(3):441-446. doi: 10.1021/acs.jpclett.8b03595. Epub 2019 Jan 16.
• Accelerating pharmaceutical structure-guided drug design: a successful model. Keefe LJ, Stoll VS. Drug Discov Today. 2019 Feb;24(2):377-381. doi: 10.1016/j.drudis.2018.11.008. Epub 2018 Nov 15.
• Chaperome heterogeneity and its implications for cancer study and treatment. Wang T, Rodina A, Dunphy MP, Corben A, Modi S, Guzman ML, Gewirth DT, Chiosis G. J Biol Chem. 2019 Feb 8;294(6):2162-2179. doi: 10.1074/jbc.REV118.002811. Epub 2018 Nov 8. Review. PMID: 30409908.

2018

• Development of a High-Throughput Biochemical Assay to Screen for Inhibitors of Aerobactin Synthetase IucA. Bailey DC, Buckley BP, Chernov MV, Gulick AM.SLAS Discov. 2018 Dec;23(10):1070-1082. Epub 2018 Jul 10.
• Bfd, a New Class of [2Fe-2S] Protein That Functions in Bacterial Iron Homeostasis, Requires a Structural Anion Binding Site. Wijerathne H, Yao H, Wang Y, Lovell S, Battaile KP, Rivera M. Biochemistry. 2018 Sep 25;57(38):5533-5543. doi: 10.1021/acs.biochem.8b00823. Epub 2018 Sep 13.
• Biological Small Angle Scattering Theory and Practice. Lattman EE, Grant, TD and Snell EH. Oxford University Press, Sep 2018.
• Conservation of Structure and Immune Antagonist Functions of Filoviral VP35 Homologs Present in Microbat Genomes. Edwards MR, Liu H, Shabman RS, Ginell GM, Luthra P, Ramanan P, Keefe LJ, Köllner B, Amarasinghe GK, Taylor DJ, Leung DW, and Basler CF. Cell Rep. 2018 Jul 24;24(4):861-872.
• Dynamics of loops at the substrate entry channel determine the specificity of iridoid synthases. Sandholu AS, Mohole M, Duax WL, Thulasiram HV, Sengupta D, and Kulkarni K. FEBS Lett. 2018 Aug;592(15):2624-2635.
• Classification of crystallization outcomes using deep convolutional neural networks. Bruno AE, Charbonneau, P, Newman J, Snell EH, So DR, Vanhoucke V, Watkins CJ, Williams S, Wilson J. PLoS ONE  2018 13(6):e0198883
• Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents. Shah K, Lin X, Queener SF, Cody V, Pace J, Gangjee A. Bioorg Med Chem. 2018 Apr 17. pii: S0968-0896(18)30336-5. doi: 10.1016/j.bmc.2018.04.032.
• Enzyme intermediates captured “on the fly” by mix-and-inject serial crystallography. Olmos JL Jr, Pandey S, Martin-Garcia JM, Calvey G, Katz A, Knoska J, Kupitz C, Hunter MS, Liang M, Oberthuer D, Yefanov O, Wiedorn M, Heyman M, Holl M, Pande K, Barty A, Miller MD, Stern S, Roy-Chowdhury S, Coe J, Nagaratnam N, Zook J, Verburgt J, Norwood T, Poudyal I, Xu D, Koglin J, Seaberg MH, Zhao Y, Bajt S, Grant T, Mariani V, Nelson G, Subramanian G, Bae E, Fromme R, Fung R, Schwander P, Frank M, White TA, Weierstall U, Zatsepin N, Spence J, Fromme P, Chapman HN, Pollack L, Tremblay L, Ourmazd A, Phillips GN Jr, Schmidt M. BMC Biol. 2018 May 31;16(1):59. doi: 10.1186/s12915-018-0524-5.
• Using disruptive insertional mutagenesis to identify the in situ structure-function landscape of the Shigella translocator protein IpaB. Barta ML, Tachiyama S, Muthuramalingam M, Arizmendi O, Villanueva CE, Ramyar KX, Geisbrecht BV, Lovell S, Battaile KP, Picking WL, Picking WD. Protein Sci. 2018 Apr 19. doi: 10.1002/pro.3428.
• The Nitro Group as a Masked Electrophile in Covalent Enzyme Inhibition. Ray S, Kreitler DF, Gulick AM, Murkin AS. ACS Chem Biol. 2018 Jun 15;13(6):1470-1473.  Epub 2018 May 23.
• Mapping Protective Regions on a Three-Dimensional Model of the Moraxella catarrhalis Vaccine Antigen Oligopeptide Permease A.Perez AC, Johnson A, Chen Z, Wilding GE, Malkowski MG, Murphy TF. Infect Immun. 2018 Feb 20;86(3):e00652-17. doi: 10.1128/IAI.00652-17. Print 2018 Mar.
• Structural and functional delineation of aerobactin biosynthesis in hypervirulent Klebsiella pneumoniae. Bailey DC, Alexander E, Rice MR, Drake EJ, Mydy LS, Aldrich CC, Gulick AM.  J. Biol Chem. 2018 Apr 4. pii: jbc.RA118.002798. doi: 10.1074/jbc.RA118.002798.
• Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element. Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC. Eur J Med Chem. 2018 Apr 25;150:334-346. doi: 10.1016/j.ejmech.2018.03.004. Epub 2018 Mar 6.
• Ab initio electron density determination directly from solution scattering data. Grant, TD. Nature Methods. 2018 15:191–193.
• Structure based design of a Grp94-selective inhibitor: Exploiting a key residue in Grp94 to optimize paralog-selective binding. Que NLS, Crowley VM, Duerfeldt AS, Zhao J, Kent CN, Blagg BSJ, Gewirth DT. J Med Chem. 2018 Mar 12. doi: 10.1021/acs.jmedchem.7b01608.
• Crystal structure of Staphylococcus aureus Zn-glyoxalase I: new subfamily of glyoxalase I family. Chirgadze YN, Boshkova EA, Battaile KP, Mendes VG, Lam R, Chan TSY, Romanov V, Pai EF, Chirgadze NY. J Biomol Struct Dyn. 2018 Feb;36(2):376-386. doi: 10.1080/07391102.2016.1278038.
• X-ray Emission Spectroscopy at X-ray Free Electron Lasers: Limits to Observation of the Classical Spectroscopic Response for Electronic Structure Analysis. SC Jensen, B Sullivan, DA Hartzler, JM Aguilar, S Awel, S Bajt, S Basu. The journal of physical chemistry letters 2018, 10 (3), 441-446.

2017

• Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease. Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Rathnayake AD, Mehzabeen N, Battaile KP, Lovell S, Nguyen HN, Lushington GH, Chang KO, Groutas WC. Eur J Med Chem. 2018 Jan 1;143:881-890. doi: 10.1016/j.ejmech.2017.12.014. Epub 2017 Dec 6.
• Mapping Protective Regions on a Three-Dimensional Model of the Moraxella catarrhalis Vaccine Antigen Oligopeptide Permease A. Perez AC, Johnson A, Chen Z, Wilding GE, Malkowski MG, Murphy TF. Infect Immun. 2018 Feb 20;86(3). pii: e00652-17. doi: 10.1128/IAI.00652-17.
• Structural characterization of the Man5 glycoform of human IgG3 Fc. Shah IS, Lovell S, Mehzabeen N, Battaile KP, Tolbert TJ. Mol Immunol. 2017 Dec;92:28-37. doi: 10.1016/j.molimm.2017.10.001. Epub 2017 Oct 12.
• Structural and Functional Analysis of GRP94 in the Closed State Reveals an Essential Role for the Pre-N Domain and a Potential Client-Binding Site. Huck JD, Que NL, Hong F, Li Z, Gewirth DT. Cell Rep. 2017 Sep 19;20(12):2800-2809. doi: 10.1016/j.celrep.2017.08.079.
• Single-domain antibodies pinpoint potential targets within Shigella invasion plasmid antigen D of the needle tip complex for inhibition of type III secretion. Barta ML, Shearer JP, Arizmendi O, Tremblay JM, Mehzabeen N, Zheng Q, Battaile KP, Lovell S, Tzipori S, Picking WD, Shoemaker CB, Picking WL.  J Biol Chem. 2017 Oct 6;292(40):16677-16687. doi: 10.1074/jbc.M117.802231. Epub 2017 Aug 25.
• Bypassing Drug Resistance Mechanisms of Prostate Cancer with Small Molecules that Target Androgen Receptor-Chromatin Interactions. Dalal K, Che M, Que NS, Sharma A, Yang R, Lallous N, Borgmann H, Ozistanbullu D, Tse R, Ban F, Li H, Tam KJ, Roshan-Moniri M, LeBlanc E, Gleave ME, Gewirth DT, Dehm SM, Cherkasov A, Rennie PS.  Mol Cancer Ther. 2017 Oct;16(10):2281-2291. doi: 10.1158/1535-7163.MCT-17-0259. Epub 2017 Aug 3.
• Crystal structure of CO-bound cytochrome c oxidase determined by serial femtosecond X-ray crystallography at room temperature. Ishigami I, Zatsepin NA, Hikita M, Conrad CE, Nelson G, Coe JD, Basu S, Grant TD, Seaberg MH, Sierra RG, Hunter MS, Fromme P, Fromme R, Yeh SR, Rousseau DL. Proc Natl Acad Sci U S A. 2017 Jul 25;114(30):8011-8016. doi: 10.1073/pnas.1705628114. Epub 2017 Jul 11.
• A Cation-binding Surface Protein as a Vaccine Antigen to Prevent Moraxella catarrhalis Otitis Media and Infections in Chronic Obstructive Pulmonary Disease. Murphy TF, Brauer AL, Johnson A, Wilding GE, Koszelak-Rosenblum M, Malkowski MG. Clin Vaccine Immunol. 2017 Jun 28. pii: CVI.00130-17. doi: 10.1128/CVI.00130-17.
• Nonribosomal peptide synthetase biosynthetic clusters of ESKAPE pathogens. Gulick, AM. Nat Prod Rep. 2017 Aug 2;34(8):981-1009. doi: 10.1039/c7np00029d.
• Structure of the full-length glucagon class B G-protein-coupled receptor. Zhang H, Qiao A, Yang D, Yang L, Dai A, de Graaf C, Reedtz-Runge S, Dharmarajan V, Zhang H, Han GW, Grant TD, Sierra RG, Weierstall U, Nelson G, Liu W, Wu Y, Ma L, Cai X, Lin G, Wu X, Geng Z, Dong Y, Song G, Griffin PR, Lau J, Cherezov V, Yang H, Hanson MA, Stevens RC, Zhao Q, Jiang H, Wang MW, Wu B. Nature. 2017 Jun 8;546(7657):259-264. doi: 10.1038/nature22363. Epub 2017 May 17.
• Double-flow focused liquid injector for efficient serial femtosecond crystallography. Oberthuer D, Knoška J, Wiedorn MO, Beyerlein KR, Bushnell DA, Kovaleva EG, Heymann M, Gumprecht L, Kirian RA, Barty A, Mariani V, Tolstikova A, Adriano L, Awel S, Barthelmess M, Dörner K, Xavier PL, Yefanov O, James DR, Nelson G, Wang D, Calvey G, Chen Y, Schmidt A, Szczepek M, Frielingsdorf S, Lenz O, Snell E, Robinson PJ, Šarler B, Belšak G, Maček M, Wilde F, Aquila A, Boutet S, Liang M, Hunter MS, Scheerer P, Lipscomb JD, Weierstall U, Kornberg RD, Spence JC, Pollack L, Chapman HN, Bajt S. Sci Rep. 2017 Mar 16;7:44628. doi: 10.1038/srep44628.
• Moving in the Right Direction: Protein Vibrational Steering Function. Niessen KA, Xu M, Paciaroni A, Orecchini A, Snell EH, Markelz AG. Biophys J. 2017;112:933-942.
• Douglas (Doug) Dorset (1942-2016). Baugh L, Disko M, Lamberti W, Strohmaier K, Duax W, Fryer J, Hovmöller S, Zou X, Marks L, Nicolopoulos S. Acta Crystallogr A Found Adv. 2017 Mar 1;73(Pt 2):157-158. doi: 10.1107/S2053273316020210.
• Substrate Trapping in the Siderophore Tailoring Enzyme PvdQ. Clevenger KD, Mascarenhas R, Catlin D, Wu R, Kelleher NL, Drake EJ, Gulick AM, Liu D, Fast W. ACS Chem Biol. 2017; 12:643-647.
• Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease. Damalanka VC, Kim Y, Galasiti Kankanamalage AC, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC. Eur J Med Chem. 2017 Feb 15;127:41-61. doi: 10.1016/j.ejmech.2016.12.033.
• Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors. Galasiti Kankanamalage AC, Kim Y, Rathnayake AD, Damalanka VC, Weerawarna PM, Doyle ST, Alsoudi AF, Dissanayake DMP, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC. Eur. J Med Chem. 2017 Jan 27;126:502-516. doi: 10.1016/j.ejmech.2016.11.027.
• Cloning of the Orange Light-Producing Luciferase from Photinus scintillans-A New Proposal on how Bioluminescence Color is Determined. Branchini BR, Southworth TL, Fontaine DM, Murtiashaw MH, McGurk A, Talukder MH, Qureshi R, Yetil D, Sundlov JA, Gulick AM. Photochem Photobiol. 2017;93:479-485.
• Structures of riboswitch RNA reaction states by mix-and-inject XFEL serial crystallography. Stagno JR, Liu Y, Bhandari YR, Conrad CE, Panja S, Swain M, Fan L, Nelson G, Li C, Wendel DR, White TA, Coe JD, Wiedorn MO, Knoska J, Oberthuer D, Tuckey RA, Yu P, Dyba M, Tarasov SG, Weierstall U, Grant TD, Schwieters CD, Zhang J, Ferré-D’Amaré AR, Fromme P, Draper DE, Liang M, Hunter MS, Boutet S, Tan K, Zuo X, Ji X, Barty A, Zatsepin NA, Chapman HN, Spence JC, Woodson SA, Wang YX. Nature. 2017;541:242-246.

2016

• Structural enzymology using X-ray free electron lasers. Kupitz C, Olmos JL Jr, Holl M, Tremblay L, Pande K, Pandey S, Oberthür D, Hunter M, Liang M, Aquila A, Tenboer J, Calvey G, Katz A, Chen Y, Wiedorn MO, Knoska J, Meents A, Majriani V, Norwood T, Poudyal I, Grant T, Miller MD, Xu W, Tolstikova A, Morgan A, Metz M, Martin-Garcia JM, Zook JD, Roy-Chowdhury S, Coe J, Nagaratnam N, Meza D, Fromme R, Basu S, Frank M, White T, Barty A, Bajt S, Yefanov O, Chapman HN, Zatsepin N, Nelson G, Weierstall U, Spence J, Schwander P, Pollack L, Fromme P, Ourmazd A, Phillips GN Jr, Schmidt M. Struct Dyn. 2016 Dec 15;4(4):044003. doi: 10.1063/1.4972069.
• The use of haptic interfaces and web services in crystallography: an application for a ‘screen to beam’ interface. Bruno AE, Soares AS, Owen RL, Snell EH. J Appl Crystallogr. 2016 Nov 11;49(Pt 6):2082-2090.
• 1.45 Å resolution structure of SRPN18 from the malaria vector Anopheles gambiae. Meekins DA, Zhang X, Battaile KP, Lovell S, Michel K. Eur J Med Chem. 2017 Jan 27;126:502-516. doi: 10.1016/j.ejmech.2016.11.027.
• De Novo Pyrimidine Biosynthesis Connects Cell Integrity to Amphotericin B Susceptibility in Cryptococcus neoformans. Banerjee D, Umland TC, Panepinto JC. mSphere. 2016 Nov 16;1(6). pii: e00191-16.
• Exploring the Functional Complementation between Grp94 and Hsp90. Maharaj KA, Que NL, Hong F, Huck JD, Gill SK, Wu S, Li Z, Gewirth DT. PLoS One. 2016 Nov 8;11(11).
• Fatty Acid Binding to the Allosteric Subunit of Cyclooxygenase-2 Relieves a Tonic Inhibition of the Catalytic Subunit. Dong L, Yuan C, Orlando BJ, Malkowski MG, Smith WL. J Biol Chem.2016 Oct 18. PMID: 27756840.
• Crystal structure of rofecoxib bound to human cyclooxygenase-2. Orlando BJ, Malkowski MG. Acta Crystallogr F Struct Biol Commun. 2016 Oct 1;72(Pt 10):772-776. Epub 2016 Sep 22.
• Structural insight into the necessary conformational changes of modular nonribosomal peptide synthetases. Gulick AM. Curr. Opinion Chemical Biology 2016, 35, 89-96.
• 1.65 Å resolution structure of the AraC-family transcriptional activator ToxT from Vibrio cholerae. Li J, Wehmeyer G, Lovell S, Battaile KP, Egan SM. Acta Crystallogr F Struct Biol Commun. 2016 Sep;72(Pt 9):726-31. doi: 10.1107/S2053230X1601298X.
• Structures of two distinct conformations of holo-non-ribosomal peptide synthetases. Drake EJ, Miller BR, Shi C, Tarrasch JT, Sundlov JA, Allen CL, Skiniotis G, Aldrich CC, Gulick AM. Nature. 2016 Jan 14;529(7585):235-8.
• Imaging enzyme kinetics at atomic resolution. Spence J, Lattman E. IUCrJ. 2016 27;3(Pt 4):228-9.
• An open and shut case: The interaction of Magnesium with MST Enzymes. Meneely KM, Sundlov JA, Gulick AM, Moran GR, Lamb AL. JACS, 2016, 138, 9277-9293.
• The Response Regulator BfmR Is a Potential Drug Target for Acinetobacter baumannii. Russo TA, Manohar A, Beanan JM, Olson R, MacDonald U, Graham J, Umland TC. mSphere. 2016 1(3).
• Sulfate-binding protein, CysP, is a candidate vaccine antigen of Moraxella catarrhalis. Murphy TF, Kirkham C, Johnson A, Brauer AL, Koszelak-Rosenblum M, Malkowski MG. Vaccine. 2016 Jul 19;34(33):3855-61.
• Structural and functional characterization of aerobactin synthetase IucA from a hypervirulent pathotype of Klebsiella pneumoniae. Bailey DC, Drake EJ, Grant TD, Gulick AM. Biochemistry, 2016, 55, 3559-3570.
• Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies. Weerawarna PM, Kim Y, Galasiti Kankanamalage AC, Damalanka VC, Lushington GH, Alliston KR, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC. Eur. J Med Chem. 2016 Aug 25;119:300-18. doi: 10.1016/j.ejmech.2016.04.013.
• Substrate-selective Inhibition of Cyclooxygeanse-2 by Fenamic Acid Derivatives Is Dependent on Peroxide Tone. Orlando BJ, Malkowski MG. J Biol Chem. 2016;291(29):15069-81.
• Femtosecond structural dynamics drives the trans/cis isomerization in photoactive yellow protein. Pande K, Hutchison CD, Groenhof G, Aquila A, Robinson JS, Tenboer J, Basu S, Boutet S, DePonte DP, Liang M, White TA, Zatsepin NA, Yefanov O, Morozov D, Oberthuer D, Gati C, Subramanian G, James D, Zhao Y, Koralek J, Brayshaw J, Kupitz C, Conrad C, Roy-Chowdhury S, Coe JD, Metz M, Xavier PL, Grant TD, Koglin JE, Ketawala G, Fromme R, Šrajer V, Henning R, Spence JC, Ourmazd A, Schwander P, Weierstall U, Frank M, Fromme P, Barty A, Chapman HN, Moffat K, van Thor JJ, Schmidt M. Science. 2016 352(6286):725-9.
• Structure-function studies on hydrophobic residues that clamp a basic glutamate side-chain during catalysis by triosephosphate isomerase. Richard JP, Amyes TL, Malabanan MM, Zhai X, Kim KJ, Reinhardt CJ, Wierenga RK, Drake EJ, Gulick AM. Biochemistry, 2016, 55, 3036-3047.
• 1.2A Crystal structure of periplasmic aminotransferase PvdN from Pseudomonas aeruginosa Drake EJ, Gulick AM. Acta Cryst F, 2016, 72, 403-408.
• Replacing Arginine 33 for Alanine in the Hemophore HasA from Pseudomonas aeruginosa Causes Closure of the H32 Loop in the Apo-Protein. Kumar R, Qi Y, Matsumura H, Lovell S, Yao H, Battaile KP, Im W, Moënne-Loccoz P, Rivera M. Biochemistry. 2016 May 10;55(18):2622-31. doi: 10.1021/acs.biochem.6b00239.
• Paralog Specific Hsp90 Inhibitors – A Brief History and a Bright Future. Gewirth DT. Curr Top Med Chem. 2016;16(25):2779-91.
• Crystal structure of histone-like protein from Streptococcus mutans refined to 1.9 Å resolution. O’Neil P, Lovell S, Mehzabeen N, Battaile K, Biswas I. Acta Crystallogr F Struct Biol Commun. 2016 Apr;72(Pt 4):257-62. doi: 10.1107/S2053230X1600217X.
• Crystal structure of 5-enolpyruvylshikimate-3-phosphate (EPSP) synthase from the ESKAPE pathogen Acinetobacter baumannii. Sutton KA, Breen J, Russo TA, Schultz LW, Umland TC.  Acta Crystallogr F Struct Biol Commun. 2016 72(Pt 3):179-87.
• Crystal structure of aspirin-acetylated human cyclooxygenase-2: Insight into the formation of products with reversed stereochemistry. Lucido MJ, Orlando BJ, Vecchio AJ, Malkowski MG. Biochemistry. 2016 Mar 1;55(8):1226-38. Epub 2016 Feb 19.
• Structural biology of nonribosomal peptide synthetases. Miller BR, Gulick AM. Methods Mol Biol. 2016;1401:3-29.
• Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease. Damalanka VC, Kim Y, Alliston KR, Weerawarna PM, Galasiti Kankanamalage AC, Lushington GH, Mehzabeen N, Battaile KP, Lovell S, Chang KO, Groutas WC. J Med Chem. 2016 Mar 10;59(5):1899-913. doi: 10.1021/acs.jmedchem.5b01464.
• Computational Crystallization. Altan I, Charbonneau P, Snell EH. Arch Biochem Biophys. 2016;602:12-20.
• Clients and Oncogenic Roles of Molecular Chaperone gp96/grp94. Ansa-Addo EA, Thaxton J, Hong F, Wu BX, Zhang Y, Fugle CW, Metelli A, Riesenberg B, Williams K, Gewirth DT, Chiosis G, Liu B, Li Z. Curr Top Med Chem. 2016;16(25):2765-78.

2015

• Spectral X-Ray Diffraction using a 6 Megapixel Photon Counting Array Detector. Muir RD, Pogranichniy NR, Muir JL, Sullivan SZ, Battaile KP, Mulichak AM, Toth SJ, Keefe LJ, Simpson GJ. Proc SPIE Int Soc Opt Eng. 2015 Mar 12;9401:940109.
• Bipartite topology of Treponema pallidum repeat proteins C/D and I: outer membrane insertion and porin function require a C-terminal β-barrel domain. Anand A, LeDoyt M, Karanian C, Luthra A, Koszelak-Rosenblum M, Malkowski MG, Puthenveetil R, Vinogradova O, Radolf JD. J Biol Chem. 2015 May 8;290(19):12313-31. Epub 2015 Mar 24.
• The linac coherent light source single particle imaging road map. Aquila A, Barty A, Bostedt C, Boutet S, Carini G, dePonte D, Drell P, Doniach S, Downing KH, Earnest T, Elmlund H, Elser V, Guhr M, Hajdu J, Hastings J, Hau-Riege SP, Huang Z, Lattman EE, Maia FRNC, Marchesini S, Ourmazd A, Pellegrini C, Santra R, Schlichting I, Schroer C, Spence JCH, Vartanyants IA, Wakatsuki S, Weis WI, Williams GJ. Struct Dyn. 2015 Apr 21;2(4):041701. eCollection 2015 Jul.
• Structural characterization and modeling of the Borrelia burgdorferi hybrid histidine kinase Hk1 periplasmic sensor: a system for sensing small molecules associated with tick feeding. Bauer WJ, Luthra A, Zhu G, Radolf JD, Malkowski MG, Caimano MJ. J Struct Biol. 2015 Oct;192(1):48-58. Epub 2015 Aug 28.
• Experimental support for a single electron-transfer oxidation mechanism in firefly bioluminescence. Branchini BR, Behney CE, Southworth TL, Fontaine DM, Gulick AM, Vinyard DJ, Brudvig GW. J Am Chem Soc. 2015 Jun 24;137(24):7592-5. Epub 2015 Jun 12.
• Structure-activity correlations for three pyrido[2,3-d]pyrimidine antifolates binding to human and Pneumocystis carinii dihydrofolate reductase. Cody V, Pace J, Namjoshi OA, Gangjee A. Acta Crystallogr F Struct Biol Commun. 2015 Jun 1;71(Pt 6):799-803. Epub 2015 May 27.
• The accurate assessment of small-angle X-ray scattering data. Grant TD, Luft JR, Carter LG, Matsui T, Weiss TM, Martel A, Snell EH. Acta Crystallogr D Biol Crystallogr. 2015 Jan 1;71(Pt 1):45-56. Epub 2015 Jan 1.
• Biostructural science inspired by next-generation X-ray sources. Gruner SM, Lattman EE. Annu Rev Biophys. 2015 Jun 22;44:33-51. Epub 2015 Feb 26.
• The role of phosphate in a multistep enzymatic reaction: reactions of the substrate and intermediate in pieces. Kholodar SA, Allen CL, Gulick AM, Murkin AS. J Am Chem Soc. 2015 Feb 25;137(7):2748-56. Epub 2015 Feb 10.
• The detection and subsequent volume optimization of biological nanocrystals. Luft JR, Wolfley JR, Franks EC, Lauricella AM, Gualtieri EJ, Snell EH, Xiao R, Everett JK, Montelione GT. Struct Dyn. 2015 May 15;2(4):041710. eCollection 2015 Jul.
• The structure of S. lividans acetoacetyl-CoA synthetase shows a novel interaction between the C-terminal extension and the N-terminal domain. Mitchell CA, Tucker AC, Escalante-Semerena JC, Gulick AM. Proteins. 2015 Mar;83(3):575-81. Epub 2015 Jan 5.
• The structure of the PanD/PanZ protein complex reveals negative feedback regulation of pantothenate biosynthesis by coenzyme A. Monteiro DC, Patel V, Bartlett CP, Nozaki S, Grant TD, Gowdy JA, Thompson GS, Kalverda AP, Snell EH, Niki H, Pearson AR, Webb. Chem Biol. 2015 Apr 23;22(4):492-503.
• Pulsed dipolar spectroscopy reveals that tyrosyl radicals are generated in both monomers of the cyclooxygenase-2 dimer. Orlando BJ, Borbat PP, Georgieva ER, Freed JH, Malkowski MG. Biochemistry. 2015 Dec 22;54(50):7309-12. Epub 2015 Dec 7.
• The structure of ibuprofen bound to cyclooxygenase-2. Orlando BJ, Lucido MJ, Malkowski MG. J Struct Biol. 2015 Jan;189(1):62-6. Epub 2014 Nov 25.
• The vaccine candidate, substrate binding protein SBP2, plays a key role in arginine uptake, which is required for growth of Moraxella catarrhalis. Otsuka T, Kirkham C, Brauer A, Koszelak-Rosenblum M, Malkowski MG, Murphy TF. Infect Immun. 2015 Nov 23.
• Structure-activity relationship in a purine-scaffold compound series with selectivity for the endoplasmic reticulum hsp90 paralog grp94. Patel HJ, Patel PD, Ochiana SO, Yan P, Sun W, Patel MR, Shah SK, Tramentozzi E, Brooks J, Bolaender A, Shrestha L, Stephani R, Finotti P, Leifer C, Li Z, Gewirth DT, Taldone T, Chiosis G. J Med Chem. 2015 May 14;58(9):3922-43. Epub 2015 Apr 22.
• Structure of shikimate kinase, an in vivo essential metabolic enzyme in the nosocomial pathogen Acinetobacter baumannii, in complex with shikimate. Sutton KA, Breen J, MacDonald U, Beanan JM, Olson R, Russo TA, Schultz LW, Umland TC. Acta Crystallogr D Biol Crystallogr. 2015 Aug 1;71(Pt 8):1736-44. Epub 2015 Jul 31.
• The crystal structure of an integral membrane fatty acid α-hydroxylase. Zhu G, Koszelak-Rosenblum M, Connelly SM, Dumont ME, Malkowski MG. J Biol Chem. 2015 Dec 11;290(50):29820-33. Epub 2015 Oct 28.
• Examining reaction specificity in PvcB, a source of diversity in isonitrile-containing natural products. Zhu J, Lippa GM, Gulick AM, Tipton PA. Biochemistry. 2015 Apr 28;54(16):2659-69. Epub 2015 Apr 20.