NEW METHODS OF SIMULATING AND FITTING DQC AND DEER DATA

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. In collaboration with Dr. Sushil Misra we created a program for rigorous simulation of DQC, which was successfully parallelized by means of MPI and this software now computes 1D and 2D-DQC for 6-pulse DQC pulse sequences. Independently, we have been pursuing other approaches for efficient simulation of dipolar signals as well as fitting the data from dipolar experiments, based on approaches under development for several years. The programs were written in modular form using FORTRAN90 and partially debugged. The main program is rigorous, written to simulate the outcome of a variety of pulsed dipolar experiments for both 14N and 15N nitroxides in any combination. The others are based on closed-form expressions encompassing different levels of approximation and are tailored for efficiency, making feasible dipolar signal averaging over multiple parameters, i.e. distances, orientation, etc. The ultimate goal is to write a complete suite of modules and libraries to simulate a variety of signals from multi-pulse sequences in systems of up to 2 spins and possibly more at a later stage of development.