ACERT Key Publications: ESR Theoretical & Computational Methods

at

National Biomedical Center

for Advanced Electron Spin Resonance Technology

Key publications

ESR Theoretical & Computational Methods

last update: October 3, 2008

Articles:

Using Markov Chain Models to Simulate ESR Spectra from Molecular Dynamics Trajectories of a Nitroxide Spin Label D. Sezer, J.H. Freed, B. Roux J. Phys. Chem. B 112, 11014-11027 (2008).
Parametrization, Molecular Dynamics Simulation, and Calculation of ESR Spectra of a Nitroxide Spin Label on a Poly-alanine Alpha Helix D. Sezer, J.H. Freed, B. Roux J. Phys. Chem B 112, 5755-5767 (2008).
Simulating ESR Spectra of Nitroxide Spin Labels from Molecular Dynamics and Stochastic Trajectories D. Sezer, J.H. Freed, B. Roux J. Chem. Phys 128, 165106-1-16, (2008).
2D-ELDOR using full S_c- fitting and absorption lineshapes Yun-Wei Chiang, Antonio Costa-Filho, Jack H. Freed J. Magn. Res. 188, 231-245 (2007).
Modeling the Effects of Structure and Dynamics of the Nitroxide Side Chain on the ESR Spectra of Spin-Labeled Proteins Fabio Tombolato, Alberta Ferrarini, and Jack H. Freed J. Phys. Chem. B 110, 26260-26271 (2006).
Dynamics of the Nitroxide Side Chain in Spin-Labeled Proteins Fabio Tombolato, Alberta Ferrarini, and Jack H. Freed J. Phys. Chem. B 110, 26248-26259 (2006).
Effects of finite pulse width on two-dimensional Fourier transform electron spin resonance Zhichun Liang, Richard H. Crepeau, Jack H. Freed J. Magn. Res. 177, 247-260 (2005).
Maximum entropy: A complement to Tikhonov regularization for determination of pair distance distributions by pulsed ESR Yun-Wei Chiang, Peter P. Borbat, Jack H. Freed J. Magn. Res. 177, 184-196 (2005).
The determination of pair distance distributions by pulsed ESR using Tikhonov regularization Yun-Wei Chiang, Peter P. Borbat, Jack H. Freed J. Magn. Res. 172, 279-295 (2005).
A Multifrequency Electron Spin Resonance Study of T4 Lysozyme Dynamics Using the Slowly Relaxing Local Structure Model Zhichun Liang, Yan Lou, Jack H. Freed, Linda Columbus and Wayne L. Hubbell J. Phys. Chem. B 108, 17649-17659 (2004).
Phase relaxation in a many-body system of diffusing spins: Slow motional limit Alexander A. Nevzorov and Jack H. Freed J. Chem. Phys. 117, 282-287 (2002).
Direct-product formalism for calculating magnetic resonance signals in many-body systems of interacting spins Alexander A. Nevzorov and Jack H. Freed J. Chem. Phys. 115, 2401-2415 (2001).
An Electron Spin Resonance Study of DNA Dynamics Using the Slowly Relaxing Local Structure Model Zhichun Liang, Jack H. Freed, Robert S. Keyes and Albert M. Bobst J. Phys. Chem. B 104, 5372-5381 (2000).
Spin relaxation by dipolar coupling: From motional narrowing to the rigid limit Alexander A. Nevzorov and Jack H. Freed J. Chem. Phys. 112, 1413-1424 (2000).
Dipolar relaxation in a many-body system of spins of 1/2 Alexander A. Nevzorov and Jack H. Freed J. Chem. Phys 112, 1425-1443 (2000).
Double Quantum ESR and Distance Measurements Petr P. Borbat and Jack H. Freed Distance Measurements in Biological Systems by EPR, Lawrence J. Berliner, Sandra S. Eaton, and Gareth R, Eaton, Eds. Biological Magnetic Resonance 19, Ch. 9 383-459 (2000). (Kluwer, NY).
An Assessment of the Applicability of Multifrequency ESR to Study the Complex Dynamics of Biomolecules Zhichun Liang and Jack H. Freed J. Phys. Chem. B 103, 6384-6396 (1999).
Spin Relaxation and Motional Dynamics D.J. Schneider and J.H. Freed Lasers, Molecules, and Methods, J.O. Hirschfelder, R.E. Wyatt, and R.D. Coalson, Eds. Adv. Chem. Phys. 73, 387-528 (1989).
Calculating Slow Motional Magnetic Resonance Spectra: A User's Guide D.J. Schneider and J.H. Freed Spin Labeling: Theory and Applications, Vol. III Biological Magnetic Resonance 8, 1-76 (1989). (Plenum, NY).
Calculation of ESR spectra and related Fokker-Planck forms by the use of the Lanczos algorithm Giorgio Moro and Jack H. Freed J. Chem. Phys. 74, 3757-3773 (1981).
Theory of Slow Tumbling ESR Spectra for Nitroxides J.H. Freed Spin Labeling Theory and Applications, L.J. Berliner, ed. (Academic Press, N.Y. 1976), Ch. 3, pp. 53-132.