Publications 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, 66-74 (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).