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Janowski, Pawel A; Liu, Chunmei; Deckman, Jason et al. (2016) Molecular dynamics simulation of triclinic lysozyme in a crystal lattice. Protein Sci 25:87-102
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Mitra, Devrani; George, Simon J; Guo, Yisong et al. (2013) Characterization of [4Fe-4S] cluster vibrations and structure in nitrogenase Fe protein at three oxidation levels via combined NRVS, EXAFS, and DFT analyses. J Am Chem Soc 135:2530-43
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Sandala, Gregory M; Noodleman, Louis (2011) Modeling the MoFe nitrogenase system with broken symmetry density functional theory. Methods Mol Biol 766:293-312
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Mitra, Devrani; Pelmenschikov, Vladimir; Guo, Yisong et al. (2011) Dynamics of the [4Fe-4S] cluster in Pyrococcus furiosus D14C ferredoxin via nuclear resonance vibrational and resonance Raman spectroscopies, force field simulations, and density functional theory calculations. Biochemistry 50:5220-35
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Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin et al. (2011) Fe-H/D stretching and bending modes in nuclear resonant vibrational, Raman and infrared spectroscopies: comparisons of density functional theory and experiment. Faraday Discuss 148:409-20; discussion 421-41
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Sandala, Gregory M; Hopmann, Kathrin H; Ghosh, Abhik et al. (2011) Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential. J Chem Theory Comput 7:3232-3247
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Hopmann, Kathrin H; Noodleman, Louis; Ghosh, Abhik (2010) Spin coupling in Roussin's red and black salts. Chemistry 16:10397-408
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Hopmann, Kathrin H; Ghosh, Abhik; Noodleman, Louis (2009) Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls. Inorg Chem 48:9155-65
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Guo, Yisong; Wang, Hongxin; Xiao, Yuming et al. (2008) Characterization of the Fe site in iron-sulfur cluster-free hydrogenase (Hmd) and of a model compound via nuclear resonance vibrational spectroscopy (NRVS). Inorg Chem 47:3969-77
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