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Perrin Jr, Bradley Scott; Niu, Shuqiang; Ichiye, Toshiko (2013) Calculating standard reduction potentials of [4Fe-4S] proteins. J Comput Chem 34:576-82
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Luo, Yan; Niu, Shuqiang; Ichiye, Toshiko (2012) Understanding rubredoxin redox sites by density functional theory studies of analogues. J Phys Chem A 116:8918-24
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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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Perrin Jr, Bradley Scott; Ichiye, Toshiko (2010) Fold versus sequence effects on the driving force for protein-mediated electron transfer. Proteins 78:2798-808
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Niu, Shuqiang; Ichiye, Toshiko (2009) Probing ligand effects on the redox energies of [4Fe-4S] clusters using broken-symmetry density functional theory. J Phys Chem A 113:5671-6
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Niu, Shuqiang; Nichols, Jeffrey A; Ichiye, Toshiko (2009) Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues. J Chem Theory Comput 5:1361-1368
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Niu, Shuqiang; Ichiye, Toshiko (2009) Cleavage of [4Fe-4S]-type clusters: breaking the symmetry. J Phys Chem A 113:5710-7
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Niu, Shuqiang; Ichiye, Toshiko (2009) Insight into environmental effects on bonding and redox properties of [4Fe-4S] clusters in proteins. J Am Chem Soc 131:5724-5
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Showing the most recent 10 out of 13 publications
