current research


1mpe 2ezd 2ezk

2017 – 2018

479. Fritz M, Quinn CM, Wang M, Hou G, Lu X, Koharudin LMI, Polenova T, Gronenborn AM.(2017) Toward closing the gap: Quantum mechanical calculations and experimentally measured chemical shifts of a microcrystalline lectin. J Phys Chem B. 121(15):3574-3585. PMC5465307

480. Perilla JR, Zhao G, Lu M, Ning J, Hou G, Byeon IL, Gronenborn AM, Polenova T, Zhang P. (2017) CryoEM structure refinement by integrating NMR chemical shifts with molecular dynamics simulations. J Phys Chem B 121(15):3853-3863. PMC5459578

481. Xi Z, Whitley MJ, Gronenborn AM. (2017) Human βB2-crystallin forms a face-en-face dimer in solution: An integrated NMR and SAXS study. Structure 25(3):496-505. PMC5381515

482. Whitley MJ, Xi Z, Bartko JC, Jensen MR, Blackledge M, Gronenborn AM. (2017) A combined NMR and SAXS analysis of the partially folded cataract-associated V75D γD-crystallin. Biophys J 112(6):1135-1146. doi: 10.1016/j.bpj.2017.02.010. PMC5376099

481. Nestor G, Anderson T, Oscarson S, Gronenborn AM. (2017) Exploiting uniformly (13)C-labeled carbohydrates for probing carbohydrate-protein interactions by NMR spectroscopy. J Am Chem Soc. 139(17):6210-6216. PMC5725960

482. Boatz JC, Whitley MJ, Li M, Gronenborn AM, van der Wel PCA. (2017) Cataract-associated P23T γD-crystallin retains a native-like fold in amorphous-looking aggregates formed at physiological pH. Nat Commun. 8:15137.  PMC5424181

483. Struppe J, Quinn CM, Lu M, Wang M, Hou G, Lu X, Kraus J, Andreas LB, Stanek J, Lalli D, Lesage A, Pintacuda G, Maas W, Gronenborn AM, Polenova T. (2017) Expanding the horizons for structural analysis of fully protonated protein assemblies by NMR spectroscopy at MAS frequencies above 100 kHz. Solid State Nucl Magn Reson. 87:117-125. PMC5824719

484. Mitchell SD, Gronenborn AM. (2017) After 50 years, why are protein X-ray crystallographers still in business? Br J Philos Sci. 68: 703-723.

485. Sharaf NG, Xi Z, Ishima R, Gronenborn AM. (2017) The HIV-1 p66 homodimeric RT exhibits different conformations in the binding-competent and -incompetent NNRTI site. Proteins 85(12):2191-2197. PMC5751703

486. Wang M, Quinn CM, Perilla JR, Zhang H, Shirra R Jr, Hou G, Byeon IJ, Suiter CL, Ablan S, Urano E, Nitz TJ, Aiken C, Freed EO, Zhang P, Schulten K, Gronenborn AM, Polenova T. (2017) Quenching protein dynamics interferes with HIV capsid maturation. Nat Commun. 8(1):1779.  PMC5701193.

487. Nestor G, Anderson T, Oscarson S, Gronenborn AM. (2017) Direct observation of carbohydrate hydroxyl protons in hydrogen bonds with a protein. J Am Chem Soc. 140(1):339-345. PMID: 29227646.

488. Debiec KT, Whitley MJ, Koharudin LMI, Chong LT, Gronenborn AM. (2018) Integrating NMR, SAXS, and atomistic simulations: Structure and dynamics of a two-domain protein. Biophys J. 114(4):839-855. PMC5985006

489. Kraus J, Gupta R, Lu M, Yehl JB, Case DA, Gronenborn AM, Akke M, Polenova T. (2018) Chemical shifts of the carbohydrate binding domain of Galectin-3 from Magic Angle Spinning NMR and hybrid quantum mechanics/molecular mechanics calculations. J Phys Chem B 122(11):2931-2939. PMC5892201.

490. Fritz M, Quinn CM , Wang M , Hou G , Lu X , Koharudin LMI , Struppe J , Case DA , Polenova T , Gronenborn AM. (2018) Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM. Phys Chem Chem Phys. 20(14):9543-9553. PMC5892194

491. Paramasivam S, Gronenborn AM, Polenova T. (2018) Backbone amide 15N chemical shift tensors report on hydrogen bonding interactions in proteins: A magic angle spinning NMR study. Solid State Nucl Magn Reson. 92:1-6. PMC6261280

492. Lu M, Sarkar S, Wang M, Kraus J, Fritz M, Quinn CM, Bai S, Holmes S, Dybowski C, Yap GPA, Struppe JO, Sergeyev IV, Maas WE, Gronenborn AM, Polenova T. (2018) 19F magic angle spinning NMR spectroscopy and density functional theory calculations of fluorosubstituted tryptophans: Integrating experiment and theory for accurate determination of chemical shift tensors. J Phys Chem B. 122(23):6148-6155. PMC6203958

493. Wang M, Lu M, Fritz MP, Quinn CM, Byeon IL, Byeon CH, Struppe J, Maas W, Gronenborn AM, Polenova T. (2018) Fast magic-angle spinning 19F NMR spectroscopy of HIV-1 capsid protein assemblies. Angew Chem Int Ed Engl. 57(50):16375-16379.PMC6279522

494. Quinn CM, Wang M, Fritz MP, Runge B, Ahn J, Xu C, Perilla JR, Gronenborn AM, Polenova T. (2018) Dynamic regulation of HIV-1 capsid interaction with the restriction factor TRIM5α identified by magic-angle spinning NMR and molecular dynamics simulations. Proc Natl Acad Sci U S A. 115(45):11519-11524. PMC6233135

495. Krzysiak TC, Thomas L, Choi YJ, Auclair S, Qian Y, Luan S, Krasnow SM, Thomas LL, Koharudin LMI, Benos PV, Marks DL, Gronenborn AM, Thomas G. (2018) An insulin-responsive sensor in the SIRT1 disordered region binds DBC1 and PACS-2 to control enzyme activity. Mol Cell. pii: S1097-2765(18)30839-6. PMC6309500

496. Gronenborn AM. Harnessing the combined power of SAXS and NMR. (2018) Adv Exp Med  Biol. 2018;1105:171-180. doi: 10.1007/978-981-13-2200-6_11. PMID: 30617829.