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Sensitivity boosts by the CPMAS CryoProbe for challenging biological assemblies.

Hassan A, Quinn CM, Struppe J, Sergeyev IV, Zhang C, Guo C, Runge B, Theint T, Dao HH, Jaroniec CP, Berbon M, Lends A, Habenstein B, Loquet A, Kuemmerle R, Perrone B, Gronenborn AM, Polenova T.

J Magn Reson. 2020 Feb;311:106680. doi: 10.1016/j.jmr.2019.106680. Epub 2019 Dec 23.


Ultrafast 1H MAS NMR Crystallography for Natural Abundance Pharmaceutical Compounds.

Struppe J, Quinn CM, Sarkar S, Gronenborn AM, Polenova T.

Mol Pharm. 2020 Feb 3;17(2):674-682. doi: 10.1021/acs.molpharmaceut.9b01157. Epub 2020 Jan 13.


Measurement of Accurate Interfluorine Distances in Crystalline Organic Solids: A High-Frequency Magic Angle Spinning NMR Approach.

Fritz M, Kraus J, Quinn CM, Yap GPA, Struppe J, Sergeyev IV, Gronenborn AM, Polenova T.

J Phys Chem B. 2019 Dec 19;123(50):10680-10690. doi: 10.1021/acs.jpcb.9b08919. Epub 2019 Dec 10.


Assessing Structural Preferences of Unstructured Protein Regions by NMR.

Carlon A, Gigli L, Ravera E, Parigi G, Gronenborn AM, Luchinat C.

Biophys J. 2019 Nov 19;117(10):1948-1953. doi: 10.1016/j.bpj.2019.10.008. Epub 2019 Oct 14.


Integrated multidisciplinarity in the natural sciences.

Gronenborn AM.

J Biol Chem. 2019 Nov 29;294(48):18162-18167. doi: 10.1074/jbc.AW119.008142. Epub 2019 Oct 21.


Complete 1H, 13C, 15N resonance assignments and secondary structure of the Vpr binding region of hHR23A (residues 223-363).

Byeon IL, Jung J, Byeon CH, DeLucia M, Ahn J, Gronenborn AM.

Biomol NMR Assign. 2019 Aug 28. doi: 10.1007/s12104-019-09913-x. [Epub ahead of print]


19F NMR relaxation studies of fluorosubstituted tryptophans.

Lu M, Ishima R, Polenova T, Gronenborn AM.

J Biomol NMR. 2019 Sep;73(8-9):401-409. doi: 10.1007/s10858-019-00268-y. Epub 2019 Aug 21.


Integrated BioNMR - "getting by with a little help from my friends".

Gronenborn AM.

J Magn Reson. 2019 Sep;306:192-194. doi: 10.1016/j.jmr.2019.07.040. Epub 2019 Jul 9.


Dynamic Nuclear Polarization Magic-Angle Spinning Nuclear Magnetic Resonance Combined with Molecular Dynamics Simulations Permits Detection of Order and Disorder in Viral Assemblies.

Gupta R, Zhang H, Lu M, Hou G, Caporini M, Rosay M, Maas W, Struppe J, Ahn J, Byeon IL, Oschkinat H, Jaudzems K, Barbet-Massin E, Emsley L, Pintacuda G, Lesage A, Gronenborn AM, Polenova T.

J Phys Chem B. 2019 Jun 20;123(24):5048-5058. doi: 10.1021/acs.jpcb.9b02293. Epub 2019 Jun 11.


Isomerization as the secret Achilles' heel of long-lived proteins.

Guseman AJ, Gronenborn AM.

J Biol Chem. 2019 May 10;294(19):7556-7557. doi: 10.1074/jbc.H119.008716.


Correction to "Evaluating the Strength of Salt Bridges: A Comparison of Current Biomolecular Force Fields".

Debiec KT, Gronenborn AM, Chong LT.

J Phys Chem B. 2019 May 16;123(19):4346. doi: 10.1021/acs.jpcb.9b03732. Epub 2019 May 1. No abstract available.


19F Dynamic Nuclear Polarization at Fast Magic Angle Spinning for NMR of HIV-1 Capsid Protein Assemblies.

Lu M, Wang M, Sergeyev IV, Quinn CM, Struppe J, Rosay M, Maas W, Gronenborn AM, Polenova T.

J Am Chem Soc. 2019 Apr 10;141(14):5681-5691. doi: 10.1021/jacs.8b09216. Epub 2019 Apr 1.


Accuracy and precision of protein structures determined by magic angle spinning NMR spectroscopy: for some 'with a little help from a friend'.

Russell RW, Fritz MP, Kraus J, Quinn CM, Polenova T, Gronenborn AM.

J Biomol NMR. 2019 Jul;73(6-7):333-346. doi: 10.1007/s10858-019-00233-9. Epub 2019 Mar 7.


Diversifying Constrained Peptide Scaffolds: How To Truss Up a Bundle Really Tight.

Bozkurt E, Gronenborn AM.

Biochemistry. 2019 Mar 5;58(9):1179-1180. doi: 10.1021/acs.biochem.9b00065. Epub 2019 Feb 20. No abstract available.


Harnessing the Combined Power of SAXS and NMR.

Gronenborn AM.

Adv Exp Med Biol. 2018;1105:171-180. doi: 10.1007/978-981-13-2200-6_11. Review.


An Insulin-Responsive Sensor in the SIRT1 Disordered Region Binds DBC1 and PACS-2 to Control Enzyme Activity.

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.

Mol Cell. 2018 Dec 20;72(6):985-998.e7. doi: 10.1016/j.molcel.2018.10.007. Epub 2018 Nov 8.


Dynamic regulation of HIV-1 capsid interaction with the restriction factor TRIM5α identified by magic-angle spinning NMR and molecular dynamics simulations.

Quinn CM, Wang M, Fritz MP, Runge B, Ahn J, Xu C, Perilla JR, Gronenborn AM, Polenova T.

Proc Natl Acad Sci U S A. 2018 Nov 6;115(45):11519-11524. doi: 10.1073/pnas.1800796115. Epub 2018 Oct 17.


Fast Magic-Angle Spinning 19 F NMR Spectroscopy of HIV-1 Capsid Protein Assemblies.

Wang M, Lu M, Fritz MP, Quinn CM, Byeon IL, Byeon CH, Struppe J, Maas W, Gronenborn AM, Polenova T.

Angew Chem Int Ed Engl. 2018 Dec 10;57(50):16375-16379. doi: 10.1002/anie.201809060. Epub 2018 Oct 19.


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.

Lu M, Sarkar S, Wang M, Kraus J, Fritz M, Quinn CM, Bai S, Holmes ST, Dybowski C, Yap GPA, Struppe J, Sergeyev IV, Maas W, Gronenborn AM, Polenova T.

J Phys Chem B. 2018 Jun 14;122(23):6148-6155. doi: 10.1021/acs.jpcb.8b00377. Epub 2018 May 30.


Backbone amide 15N chemical shift tensors report on hydrogen bonding interactions in proteins: A magic angle spinning NMR study.

Paramasivam S, Gronenborn AM, Polenova T.

Solid State Nucl Magn Reson. 2018 Aug;92:1-6. doi: 10.1016/j.ssnmr.2018.03.002. Epub 2018 Mar 15.


Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM.

Fritz M, Quinn CM, Wang M, Hou G, Lu X, Koharudin LMI, Struppe J, Case DA, Polenova T, Gronenborn AM.

Phys Chem Chem Phys. 2018 Apr 4;20(14):9543-9553. doi: 10.1039/c8cp00647d.


Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

Kraus J, Gupta R, Yehl J, Lu M, Case DA, Gronenborn AM, Akke M, Polenova T.

J Phys Chem B. 2018 Mar 22;122(11):2931-2939. doi: 10.1021/acs.jpcb.8b00853. Epub 2018 Mar 13.


Integrating NMR, SAXS, and Atomistic Simulations: Structure and Dynamics of a Two-Domain Protein.

Debiec KT, Whitley MJ, Koharudin LMI, Chong LT, Gronenborn AM.

Biophys J. 2018 Feb 27;114(4):839-855. doi: 10.1016/j.bpj.2018.01.001.


Correction to: NMR structure of the HIV-1 reverse transcriptase thumb subdomain.

Sharaf NG, Brereton AE, Byeon IL, Karplus PA, Gronenborn AM.

J Biomol NMR. 2017 Dec;69(4):247. doi: 10.1007/s10858-017-0139-0.


Direct Observation of Carbohydrate Hydroxyl Protons in Hydrogen Bonds with a Protein.

Nestor G, Anderson T, Oscarson S, Gronenborn AM.

J Am Chem Soc. 2018 Jan 10;140(1):339-345. doi: 10.1021/jacs.7b10595. Epub 2017 Dec 22.


Quenching protein dynamics interferes with HIV capsid maturation.

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.

Nat Commun. 2017 Nov 24;8(1):1779. doi: 10.1038/s41467-017-01856-y.


The HIV-1 p66 homodimeric RT exhibits different conformations in the binding-competent and -incompetent NNRTI site.

Sharaf NG, Xi Z, Ishima R, Gronenborn AM.

Proteins. 2017 Dec;85(12):2191-2197. doi: 10.1002/prot.25383. Epub 2017 Sep 26.


Expanding the horizons for structural analysis of fully protonated protein assemblies by NMR spectroscopy at MAS frequencies above 100 kHz.

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.

Solid State Nucl Magn Reson. 2017 Oct;87:117-125. doi: 10.1016/j.ssnmr.2017.07.001. Epub 2017 Jul 3.


Cataract-associated P23T γD-crystallin retains a native-like fold in amorphous-looking aggregates formed at physiological pH.

Boatz JC, Whitley MJ, Li M, Gronenborn AM, van der Wel PCA.

Nat Commun. 2017 May 5;8:15137. doi: 10.1038/ncomms15137.


Exploiting Uniformly 13C-Labeled Carbohydrates for Probing Carbohydrate-Protein Interactions by NMR Spectroscopy.

Nestor G, Anderson T, Oscarson S, Gronenborn AM.

J Am Chem Soc. 2017 May 3;139(17):6210-6216. doi: 10.1021/jacs.7b01929. Epub 2017 Apr 21.


A Combined NMR and SAXS Analysis of the Partially Folded Cataract-Associated V75D γD-Crystallin.

Whitley MJ, Xi Z, Bartko JC, Jensen MR, Blackledge M, Gronenborn AM.

Biophys J. 2017 Mar 28;112(6):1135-1146. doi: 10.1016/j.bpj.2017.02.010.


Human βB2-Crystallin Forms a Face-en-Face Dimer in Solution: An Integrated NMR and SAXS Study.

Xi Z, Whitley MJ, Gronenborn AM.

Structure. 2017 Mar 7;25(3):496-505. doi: 10.1016/j.str.2017.02.001. Epub 2017 Feb 23.


CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations.

Perilla JR, Zhao G, Lu M, Ning J, Hou G, Byeon IL, Gronenborn AM, Polenova T, Zhang P.

J Phys Chem B. 2017 Apr 20;121(15):3853-3863. doi: 10.1021/acs.jpcb.6b13105. Epub 2017 Feb 22.


Toward Closing the Gap: Quantum Mechanical Calculations and Experimentally Measured Chemical Shifts of a Microcrystalline Lectin.

Fritz M, Quinn CM, Wang M, Hou G, Lu X, Koharudin LMI, Polenova T, Gronenborn AM.

J Phys Chem B. 2017 Apr 20;121(15):3574-3585. doi: 10.1021/acs.jpcb.6b09479. Epub 2016 Dec 21.


NMR structure of the HIV-1 reverse transcriptase thumb subdomain.

Sharaf NG, Brereton AE, Byeon IL, Karplus PA, Gronenborn AM.

J Biomol NMR. 2016 Dec;66(4):273-280. doi: 10.1007/s10858-016-0077-2. Epub 2016 Nov 17. Erratum in: J Biomol NMR. 2017 Dec 12;:.


HIV-1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.

Zhang H, Hou G, Lu M, Ahn J, Byeon IL, Langmead CJ, Perilla JR, Hung I, Gor'kov PL, Gan Z, Brey WW, Case DA, Schulten K, Gronenborn AM, Polenova T.

J Am Chem Soc. 2016 Oct 26;138(42):14066-14075. doi: 10.1021/jacs.6b08744. Epub 2016 Oct 18.


The DDB1-DCAF1-Vpr-UNG2 crystal structure reveals how HIV-1 Vpr steers human UNG2 toward destruction.

Wu Y, Zhou X, Barnes CO, DeLucia M, Cohen AE, Gronenborn AM, Ahn J, Calero G.

Nat Struct Mol Biol. 2016 Oct;23(10):933-940. doi: 10.1038/nsmb.3284. Epub 2016 Aug 29.


Structure and Glycan Binding of a New Cyanovirin-N Homolog.

Matei E, Basu R, Furey W, Shi J, Calnan C, Aiken C, Gronenborn AM.

J Biol Chem. 2016 Sep 2;291(36):18967-76. doi: 10.1074/jbc.M116.740415. Epub 2016 Jul 7.


Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model.

Debiec KT, Cerutti DS, Baker LR, Gronenborn AM, Case DA, Chong LT.

J Chem Theory Comput. 2016 Aug 9;12(8):3926-47. doi: 10.1021/acs.jctc.6b00567. Epub 2016 Jul 22.


Nuclear Magnetic Resonance Structure of the APOBEC3B Catalytic Domain: Structural Basis for Substrate Binding and DNA Deaminase Activity.

Byeon IJ, Byeon CH, Wu T, Mitra M, Singer D, Levin JG, Gronenborn AM.

Biochemistry. 2016 May 31;55(21):2944-59. doi: 10.1021/acs.biochem.6b00382. Epub 2016 May 19.


Conformational Plasticity of the NNRTI-Binding Pocket in HIV-1 Reverse Transcriptase: A Fluorine Nuclear Magnetic Resonance Study.

Sharaf NG, Ishima R, Gronenborn AM.

Biochemistry. 2016 Jul 19;55(28):3864-73. doi: 10.1021/acs.biochem.6b00113. Epub 2016 Jul 11.


Transmission electron microscopy for the evaluation and optimization of crystal growth.

Stevenson HP, Lin G, Barnes CO, Sutkeviciute I, Krzysiak T, Weiss SC, Reynolds S, Wu Y, Nagarajan V, Makhov AM, Lawrence R, Lamm E, Clark L, Gardella TJ, Hogue BG, Ogata CM, Ahn J, Gronenborn AM, Conway JF, Vilardaga JP, Cohen AE, Calero G.

Acta Crystallogr D Struct Biol. 2016 May;72(Pt 5):603-15. doi: 10.1107/S2059798316001546. Epub 2016 Apr 26.


Molecular Architecture of the Retroviral Capsid.

Perilla JR, Gronenborn AM.

Trends Biochem Sci. 2016 May;41(5):410-420. doi: 10.1016/j.tibs.2016.02.009. Epub 2016 Mar 30. Review.


Crystal structure and interaction studies of the human FBxo3 ApaG domain.

Krzysiak TC, Chen BB, Lear T, Mallampalli RK, Gronenborn AM.

FEBS J. 2016 Jun;283(11):2091-101. doi: 10.1111/febs.13721. Epub 2016 Apr 22.


Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site.

Liu C, Perilla JR, Ning J, Lu M, Hou G, Ramalho R, Himes BA, Zhao G, Bedwell GJ, Byeon IJ, Ahn J, Gronenborn AM, Prevelige PE, Rousso I, Aiken C, Polenova T, Schulten K, Zhang P.

Nat Commun. 2016 Mar 4;7:10714. doi: 10.1038/ncomms10714.


Dynamic Nuclear Polarization Enhanced MAS NMR Spectroscopy for Structural Analysis of HIV-1 Protein Assemblies.

Gupta R, Lu M, Hou G, Caporini MA, Rosay M, Maas W, Struppe J, Suiter C, Ahn J, Byeon IJ, Franks WT, Orwick-Rydmark M, Bertarello A, Oschkinat H, Lesage A, Pintacuda G, Gronenborn AM, Polenova T.

J Phys Chem B. 2016 Jan 21;120(2):329-39. doi: 10.1021/acs.jpcb.5b12134. Epub 2016 Jan 12.


(19)F-modified proteins and (19)F-containing ligands as tools in solution NMR studies of protein interactions.

Sharaf NG, Gronenborn AM.

Methods Enzymol. 2015;565:67-95. doi: 10.1016/bs.mie.2015.05.014. Epub 2015 Jun 16.


Dynamic allostery governs cyclophilin A-HIV capsid interplay.

Lu M, Hou G, Zhang H, Suiter CL, Ahn J, Byeon IJ, Perilla JR, Langmead CJ, Hung I, Gor'kov PL, Gan Z, Brey W, Aiken C, Zhang P, Schulten K, Gronenborn AM, Polenova T.

Proc Natl Acad Sci U S A. 2015 Nov 24;112(47):14617-22. doi: 10.1073/pnas.1516920112. Epub 2015 Nov 9.


(19)F Paramagnetic Relaxation Enhancement: A Valuable Tool for Distance Measurements in Proteins.

Matei E, Gronenborn AM.

Angew Chem Int Ed Engl. 2016 Jan 4;55(1):150-4. doi: 10.1002/anie.201508464. Epub 2015 Oct 29.

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