Density functional theory calculations of redox properties of iron–sulphur protein analogues

The Molecular Determinants of the Increased Reduction Potential of the Rubredoxin Domain of Rubrerythrin Relative to Rubredoxin

(2010) Yan Luo et al.   BIOPHYSICAL JOURNAL

Fold versus sequence effects on the driving force for protein-mediated electron transfer

(2010) Bradley Scott Perrin et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues

(2009) Shuqiang Niu et al.   Journal of Chemical Theory and Computation

Probing Ligand Effects on the Redox Energies of [4Fe−4S] Clusters Using Broken-Symmetry Density Functional Theory

(2009) Shuqiang Niu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cleavage of [4Fe4S]-Type Clusters: Breaking the Symmetry

(2009) Shuqiang Niu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Insight into Environmental Effects on Bonding and Redox Properties of [4Fe-4S] Clusters in Proteins

(2009) Shuqiang Niu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

CHARMMing: A New, Flexible Web Portal for CHARMM

(2008) Benjamin T. Miller et al.   Journal of Chemical Information and Modeling

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE