Publications 73 Min Gao, Subhradip Paul, C.D. Schwieters, Zhi-Qiang You, Hui Shao, J. Herbert, J. Parquette and C. Jaroniec, ``A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics,'' J. Phys. Chem. C. in press (2015). 72 A. Gutmanas, P. Adams, H. Berman, D. Case, R. Fogh, P. Hendrickx, T. Herrmann, G. Kleywegt, Naohiro Kobayashi, O. Lange, J. Markley, G. Montelione, M. Nilges, T. Ragan , C. Schwieters, R. Tejero, E. Ulrich, S. Velankar, W. Vranken, David Wishart, J. Westbrook, B. Bardiaux, P. G\"untert, J. Wedell, ``NMR Exchange Format: a unified and open standard for representation of NMR restraint data,'' Nat. Struct. Bio. accepted (2015). 71 A. Sali, H.M. Berman, T. Schwede, J. Markley, Haruki Nakamura, P. Adams, A.M.J.J. Bonvin, Wah Chiu, M.D. Peraro, F. Di Maio, T.E. Ferrin, K. Gr\"unewald, A. Gutmanas, R. Henderson, G. Hummer, Kenji Iwasaki, G. Johnson, C.L. Lawson, J. Meiler, M.A. Marti-Renom, G.T. Montelione, M. Nilges, R. Nussinov, A. Patwardhan, J. Rappsilber, R.J. Read, H. Saibil, G.F. Schr\"oder, C.D. Schwieters, C.A.M. Seidel, D. Svergun, M. Topf, E.L. Ulrich, S. Velankar, and J.D. Westbrook, ``Outcome of the First wwPDB Hybrid / Integrative Methods,'' Structure accepted (2015). 70 Zhou Gong, C.D. Schwieters, Chun Tang, ``Conjoined Use of EM and NMR in RNA Structure Refinement,'' Plos One 10, e0120445 (2015). 69 V. Venditti, V. Tugarinov, C. Schwieters, A. Grishaev, and G.M. Clore, ``Large interdomain rearrangement triggered by suppression of micro- to millisecond dynamics in bacterial Enzyme I,'' Nat. Comm. 6, 5960 (2014). 68 I. Sengupta, Min Gao, R.J. Arachchige, P. S. Nadaud, T.F. Cunningham, S. Saxena, C.D. Schwieters and C.P. Jaroniec, ``Protein structural studies by paramagnetic solid-state NMR spectroscopy aided by a compact cyclen-type Cu(II) binding tag,'' J. Biomol. NMR, in press (2014). 67 C.D. Schwieters and G.M. Clore, ``Using Small Angle Solution Scattering Data in Xplor-NIH Structure Calculations ,'' Progr. NMR Spectroscopy, 80, 1–11 (2014). 66 Y. Tian, C.D. Schwieters, S.J. Opella, and F.M. Marassi, ``A Practical Implicit Solvent Potential for NMR Structure Calculation ,'' J. Magn. Res. 243, 54-64 (2014). 65 Xianyang Fang, Jinbu Wang, I.P. O'Carroll, M. Mitchell Xiaobing Zuo, Yi Wang Ping Yu, Yu Liu, J.W. Rausch, M.A. Dyba, J. Kjems, C.D. Schwieters, S. Seifert, R.E. Winans, N.R. Watts, S.J. Stahl, P.T. Wingfield, R.A. Byrd, S.F.J. Le Grice, A. Rein, and Yun-Xing Wang, ``An Unusual Topological Structure of the HIV-1 Rev Response Element,'' Cell 155, 594-605 (2013). 64 L. Deshmukh, C.D. Schwieters, A. Grishaev, R. Ghirlando, J.L. Baber, and G.M. Clore, ``Structure and Dynamics of Full-Length HIV-1 Capsid Protein in Solution,'' J. Am. Chem. Soc. 135, 16133–16147 (2013). 63 Jun-Xia Lu, Wei Qiang, Wai-Ming Yau, C.D. Schwieters, S.C. Meredith, and R. Tycko, ``Molecular structure of beta-amyloid fibrils in Alzheimer's disease brain tissue, Cell 154, 1257-1268 (2013). 62 G.T. Montelione, M. Nilges, A. Bax, P.Güntert, T. Herrmann, J.S. Richardson, C.D. Schwieters, W.F. Vranken, G. W. Vuister, D.S. Wishart, H.M. Berman, G.J. Kleywegt, and J.L. Markley, ``Recommendations of the wwPDB NMR Validation Task Force'' Structure 21, 1563-1570 (2013). 61 M. Tang, A.E. Nesbitt, L.J. Sperling, D.A. Berthold, C.D. Schwieters, R.B. Gennis, and C. Rienstra, ``Structure of the Disulfide Bond Generating Membrane Protein DsbB in the Lipid Bilayer,'' J. Mol. Biol. 425, 1670-1682 (2013). 60 Si Yan, Guangjin Hou, C.D. Schwieters, Shubbir Ahmed, J.C. Williams, and T. Polenova, ``Three-Dimensional Structure of CAP-Gly Domain of Mammalian Dynactin Determined by Magic Angle Spinning NMR Spectroscopy: Conformational Plasticity and Interactions with End Binding Protein EB1,'' J. Mol. Biol. 425, 4249-4266 (2013). 59 M. Jaremko, Ł. Jaremko, H.-Y. Kim, M.-K. Cho, C.D. Schwieters, K. Giller, S. Becker and M. Zweckstetter, ``Cold denaturation of a protein dimer monitored at atomic resolution, '' Nature Chemical Biology 9, 264-270 (2013). doi:10.1038/nchembio.1181. 58 J.L. Lorieau, J.M. Louis, C.D. Schwieters and A. Bax, ``pH-Triggered, Activated State Conformations of the Influenza Hemagglutinin Fusion Peptide Revealed by NMR,'' Proc. Natl. Acad. Sci. 109, 19994–19999 (2012). 57 G.A. Bermejo, G.M. Clore, and C.D. Schwieters, ``Smooth Statistical Torsion Angle Potential Derived from a Large Conformational Database via Adaptive Kernel Density Estimation Improves the Quality of NMR Protein Structures,'' Protein Science, 21, 1824-1836 (2012). 56 Yu Wang, C. Schwieters, N. Tjandra, ``Parameterization of Solvent-Protein Interaction and Its Use on NMR Protein Structure Determination,'' J. Magn. Res. 221, 76-84 (2012). 55 K.-N. Hu, W. Qiang, G.A. Bermejo, C.D. Schwieters, and R. Tycko, ``Restraints on backbone conformations in solid state NMR studies of uniformly labeled proteins from quantitative amide 15N-15N and carbonyl 13C-13C dipolar recoupling data,'' J. Magn. Res. 214, 42-50 (2012). 54 I. Sengupta, P.S. Nadaud, J.J. Helmus, C.D. Schwieters and C.P. Jaroniec, ``Protein fold determined by paramagnetic magic-angle spinning solid-state NMR spectroscopy,'' Nature Chemistry, 4, 410-417 (2012). 53 Y. Ryabov, G.M. Clore and C.D. Schwieters, ``Coupling between internal dynamics and rotational diffusion in the presence of exchange between discrete molecular conformations,'' J. Chem. Phys. 136, 34108 (2012). 52 Y. Tian, C.D. Schwieters, S.J. Opella, and F.M. Marassi, ``AssignFit: a program for simultaneous assignment and structure refinement from solid-state NMR spectra,'' J. Magn. Res. 214, 42-50 (2012). 51 M. Tang, L.J. Sperling, D.A. Berthold, C.D. Schwieters, A.E. Nesbitt, A.J. Nieuwkoop, R.B. Gennis and C.M. Rienstra,``High-resolution membrane protein structure by joint calculations with solid-state NMR and X-ray experimental data,'' J. Biomol. NMR. 51, 227-233 (2011). 50 Y. Ryabov, C.D. Schwieters, and G.M. Clore, ``Impact of 15N R2/R1 Relaxation Restraints on Molecular Size, Shape and Bond Vector Orientation for NMR Protein Structure Determination with Sparse Distance Restraints,'' J. Am. Chem. Soc. 133, 6154–6157 (2011). 49 Y. Takayama, C.D. Schwieters, A. Grishaev, R. Ghirlando and G.M. Clore, ``Combined Use of Residual Dipolar Couplings and Solution X-ray Scattering To Rapidly Probe Rigid-Body Conformational Transitions in a Non-phosphorylatable Active-Site Mutant of the 128 kDa Enzyme I Dimer,'' J. Am. Chem. Soc. 133, 424-427 (2011). 48 S.K. Straus, W.R.P Scott, C.D. Schwieters and D.A. Marvin, ``Consensus structure of Pf1 filamentous bacteriophage from X-ray fibre diffraction and solid-state NMR,'' European Biophysics Journal 40, 221-234 (2011). 47 C.D. Schwieters, J.-Y. Suh, A. Grishaev, R. Ghirlando, Y. Takayama and G. Marius Clore, ``Solution Structure of the 128 kDa Enzyme I Dimer from Escherichia coli and its 146 kDa Complex With HPr Using Residual Dipolar Couplings and Small and Wide Angle X-Ray Scattering,'' J. Am. Chem. Soc. 132, 13026-13045 (2010). 46 Y. Ryabov, G.M. Clore, C.D. Schwieters, ``Direct use of 15N relaxation rates as experimental restraints on molecular shape and orientation for docking of protein-protein complexes,'' J. Am. Chem. Soc. 132, 5987-5989 (2010). 45 Xiaobing Zuo, Jinbu Wang, Ping Yu, D. Eyler, Huan Xu, M.R. Starich, D.M. Tiede, A.E. Simon, W. Kasprzak, C.D. Schwieters, B.A. Shapiro, Yung-Xing Wang, ``Solution structure of the cap-independent translational enhancer and ribosome-binding element in the 3' UTR of turnip crinkle virus,'' Proc. Natl. Acad. Sci. 107, 1385-1390 (2010). 44 Jinbu Wang, Xiaobing Zuo, Ping Yu, Huan Xu, M.R. Starich, D.M. Tiede, B.A. Shapiro, C.D. Schwieters, Yun-Xing Wang, ``A Method for Helical RNA Global Structure Determination in Solution Using Small-Angle X-Ray Scattering and NMR Measurements,'' J. Mol. Biol. 393, 717-734 (2009). 43 Jinbu Wang, Xiaobing Zuo, Ping Yu, In-Ja L. Byeon, Jinwon Jung, Xiaoxia Wang, M. Dyba, S. Seifert, C.D. Schwieters, Jun Qin, A.M. Gronenborn, and Yun-Xing Wang, ``Determination of Multicomponent Protein Structures in Solution Using Global Orientation and Shape Restraints,'' J. Am. Chem. Soc. 131, 10507-10515 (2009). 42 D.Z. Herrick, W.W. Kuo, H. Huang, C.D. Schwieters, J.F. Ellena, D.S. Cafiso, ``Solution and Membrane-Bound Conformations of the Tandem C2A and C2B Domains of Synaptotagmin 1: Evidence for Bilayer Bridging,'' J. Mol. Biol. 390, 913-923 (2009). 41 Y. Ryabov, J.-Y. Suh, A. Grishaev, G.M. Clore and C.D. Schwieters, ``Using the Experimentally Determined Components of the Overall Rotational Diffusion Tensor To Restrain Molecular Shape and Size in NMR Structure Determination of Globular Proteins and Protein-Protein Complexes,'' J. Am. Chem. Soc. 131, 9522-9531 (2009). 40 B.J. Wylie, C.D. Schwieters, E. Oldfield and C.M. Rienstra, ``Protein Structure Refinement Using C-13 alpha Chemical Shift Tensors,'' J. Am. Chem. Soc. 131, 985-992 (2009). 39 Chenqi Xu, Etienne Gagnon, Matthew E. Call, Jason R. Schnell, Charles D. Schwieters, Christopher V. Carman, James J. Chou, and Kai W. Wucherpfennig, ``Regulation of T cell Receptor Activation by Dynamic Membrane Binding of the CD3epsilon Cytoplasmic Tyrosine-Based Motif,'' Cell 135, 702-713 (2008). 38 J.J. Kuszewski, R. Augustine Thottungal, G.M. Clore, and C.D. Schwieters, ``Automated error-tolerant macromolecular structure determination from multidimensional nuclear Overhauser enhancement spectra and chemical shift assignments: improved robustness and performance of the PASD algorithm,'' J. Biomol. NMR 41, 221-239 (2008). 37 C.D. Schwieters and G.M. Clore, ``A pseudopotential for improving the packing of ellipsoidal protein structures determined by NMR,'' J. Phys. Chem. B 112, 6070-6073 (2008). 36 Xiaobing Zuo, Jingbu Wang, T.R. Foster, C.D. Schwieters, D.M. Tiede, S.E. Butcher, and Yun-Xing Wang, ``Global molecular structure and interfaces: Refining an RNA : RNA complex structure using solution X-ray scattering data,'' J. Am. Chem. Soc. 130, 3292-3293 (2008). 35 C. Tang, C.D. Schwieters and G.M. Clore, ``Open-to-closed transition in apo maltose-binding protein visualized by paramagnetic NMR,'' Nature 449, 1078-1082 (2007). 34 D. Lee, J.D. Walsh, P. Yu, M.A. Markus, T. Choli-Papadopoulou, C.D. Schwieters, S. Krueger, D.E. Draper and Y.X. Wang, ``The structure of free L11 and functional dynamics of L11 in free, L11-rRNA(58 nt) binary and L11-rRNA(58 nt)-thiostrepton ternary complexes,'' J. Mol. Biol. 367, 1007-1022 (2007). 33 C.D. Schwieters and G.M. Clore, ``A physical picture of atomic motions within the Dickerson DNA dodecamer in solution derived from joint ensemble refinement against NMR and large angle X-ray scattering data,'' Biochemistry 46, 1152-1166 (2007). 32 G.M. Clore and C.D. Schwieters, ``Concordance of Residual Dipolar Couplings, Backbone Order Parameters and Crystallographic B-factors for a Small alpha/beta Protein: A unified picture of high probability, fast atomic motions in proteins,'' J. Mol. Biol. 355, 879-886 (2006). 31 C.D. Schwieters, J.J. Kuszewski, and G.M. Clore, ``Using Xplor-NIH for NMR molecular structure determination,'' Progr. NMR Spectroscopy 48, 47-62 (2006). 30 J. Iwahara, C.D. Schwieters and G.M. Clore, ``Characterization of non-specific protein-DNA interactions by 1H paramagnetic relaxation enhancement,'' J. Am. Chem. Soc. 126, 12800-12808 (2004). 29 G.M. Clore and C.D. Schwieters. ``Amplitudes of protein backbone dynamics and correlated motions in a small a/b protein: correspondence of dipolar coupling and heteronuclear relaxation measurements,'' Biochemistry 43, 10678-10691 (2004). 28 J. Kuszewski, C.D. Schwieters, D.S. Garrett, R.A. Byrd, N. Tjandra and G.M. Clore. ``Completely automated, highly error tolerant macromolecular structure determination from multidimensional nuclear Overhauser enhancement spectra and chemical shift assignment,'' J. Am. Chem. Soc. 126, 6258-6273 (2004). 27 J. Iwahara, C.D. Schwieters and G.M. Clore. ``Ensemble approach for NMR structure refinement against 1H paramagnetic relaxation enhancement data arising from a flexible paramagnetic group attached to a macromolecule,'' J. Am. Chem. Soc. 126, 5879-5896 (2004). 26 G.M. Clore and C.D. Schwieters ``How much backbone motion in ubiquitin is required to be consistent with dipolar coupling data measured in multiple alignment media as assessed by independent cross-validation,'' J. Am. Chem. Soc. 126, 2923-2938 (2004). 25 G.M. Clore and C.D. Schwieters, ``Docking of protein-protein complexes on the basis of highly ambiguous intermolecular distance restraints derived from 1HN/15N chemical shift mapping and backbone 15N-1H residual dipolar couplings using conjoined rigid body/torsion angle dynamics,'' J. Am. Chem. Soc. 125, 2902-2912 (2003). 24 C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore, ``The Xplor-NIH NMR Molecular Structure Determination Package,'' J. Magn. Res., 160, 65-73 (2003). 23 C. D. Schwieters and G. M. Clore, ``Reweighted Atomic Densities to Represent Ensembles of NMR Structures,'' J. Biomol. NMR, 23, 221-225 (2002). 22 G.M. Clore. and C.D. Schwieters, ``Theoretical and computational advances in biomolecular NMR spectroscopy,'' Curr. Op. Struct. Biol. 12, 146-153 (2002). 21 C. D. Schwieters and G. M. Clore, ``Internal Coordinates for Molecular Dynamics and Minimization in Structure Determination and Refinement,'' J. Mag. Res., 152(2), 288-302 (2001). 20 John Kuszewski, Charles Schwieters, and G. Marius Clore, ``Improving the Accuracy of NMR Structures of DNA by Means of a Database Potential of Mean Force Describing Base-Base Positional Interaction,'' J. Am. Chem. Soc., 123(17), 3903-3918 (2001). 19 C. D. Schwieters and G. M. Clore, ``The VMD-XPLOR Visualization Package for NMR Structure Refinement,'' J. Mag. Res., 149, 239-244 (2001). 18 Seogjoo Jang, C.D. Schwieters, and G.A. Voth, ``A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials,'' J. Phys. Chem. A, 103, 9527 (1999). 17 C.D. Schwieters and G.A. Voth, ``An Extension of Path Integral Quantum Transition State Theory to the Case of Nonadiabatic Activated Dynamics,'' J. Chem. Phys., 111, 2869 (1999). 16 C.D. Schwieters and G.A. Voth, ``The Semiclassical Calculation of Nonadiabatic Tunneling Rates,'' J. Chem. Phys. 108, 1055 (1998). 15 J.B. Delos and C.D. Schwieters, ``Classical Orbits and Quantum Waves in Natural Atoms and in Designer Atoms,'' in _Classical, Semiclassical and Quantum Dynamics in Atoms, H. Friedrich, B. Eckhardt eds. (Springer, Berlin 1997) p. 233. 14 C.D. Schwieters, J.A. Alford and J.B. Delos, ``Semiclassical Scattering in a Circular Semiconductor Microstructure,'' Phys. Rev. B 54, 10652 (1996). 13 C.D. Schwieters and J.B. Delos, ``Semiclassical Treatment of a Half-Cycle Pulse Acting on a One Dimensional Rydberg Atom,'' Phys. Rev. A 51, 1023 (1995). 12 C.D. Schwieters and J.B. Delos, ``Half-Cycle Pulse Acting on a One Dimensional Rydberg Atom: Semiclassical Transition Amplitudes in Action and Angle Variables,'' Phys. Rev. A 51, 1030 (1995). 11 C.D. Schwieters and H. Rabitz, ``Display of the Flow of Energy in Molecules,'' J. Comp. Chem. 15, 80 (1994). 10 D. Morris, C. Schwieters, M. Littman and H. Rabitz, ``A Molecular Dynamics Simulator for Optimal Control of Molecular Motion,'' Am. J. Phys. 62, 817 (1994). 9 C.D. Schwieters and H. Rabitz, ``Optimal control of classical systems with explicit quantum-classical-difference reduction,'' Phys. Rev. A 48, 2549 (1993). 8 A. Michaels, C. Schwieters and H. Rabitz, ``Effects of the Target Time in Controlling Molecular Motion: The Role of Errors in the Field and in the Model,'' J. Phys. Chem. 98, 2508 (1994). 7 C.D. Schwieters, K. Yao and H. Rabitz, ``Optimal Molecular Control in the Harmonic Regime: The Methylene Halide Chemical Series and Fluorobenzene,'' J. Phys. Chem. 97, 8864 (1993). 6 M.H. Lissak, J.D. Sensabaugh, C.D. Schwieters, J.G.B. Beumee, and H. Rabitz, ``Optimal Control of Classical Anharmonic Molecules Represented with Piecewise Harmonic Potential Surfaces: Analytic Solution and Selective Dissociation of Triatomic Systems,'' Chem. Phys. 174, 1 (1993). 5 C. Schwieters and H. Rabitz, ``Optimal Control of Nonlinear Classical Systems with application to Unimolecular Dissociation Reactions and Chaotic Potential,'' Phys. Rev. A15 44, 5224 (1991). 4 M. Husman, C. Schwieters, M. Littman and H. Rabitz, ``Molecular Dynamics Simulator for Optimal Control of Molecular Motion,'' Am. J. Phys. 59, 1012 (1991). 3 C. Schwieters, J.G.B. Beumee and H. Rabitz, ``Optimal Control of Molecular Motion with Robustness and Application to Vinylidene Fluoride,'' J. Opt. Soc. Am. B 7,1736 (1990). 2 M. T. Berry, C. Schwieters and F. S. Richardson, ``Optical Absorption Spectra, Crystal-Field Analysis, and Electric Dipole Intensity Parameters for Europium in Trisodium Trisoxydiacetatoeuropate(III).di(sodium perchlorate) hexa\-hydrate(Na$_3[$Eu(ODA)$_3].2$NaClO$_4.6$H$_2$O),'' Chem. Phys. 122, 104 (1988). 1 M. T. Berry, C. Schwieters and F. S. Richardson, ``Circular Dichroism Spectra and Electronic Rotatory Strengths of the Europium 4f-4f Transitions in Trisodium Trisoxydiacetatoeuropate(III).di(sodium perchlorate) hexa-hydrate(Na$_3[$Eu(ODA)$_3].2$NaClO$_4.6$H$_2$O),'' Chem. Phys. 122, 125 (1988).