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Methods in Molecular Biology (Clifton, N.J.)|August 12, 2011
Modeling the MoFe nitrogenase system with broken symmetry density functional theoryGregory M Sandala, Louis NoodlemanJournal of Chemical Theory and Computation|November 1, 2011
Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove EssentialGregory M Sandala, Kathrin H Hopmann, Abhik Ghosh, et al.Dalton Transactions (Cambridge, England : 2003)|August 13, 2011
Mössbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics studyWen-Ge Han, Gregory M Sandala, Debra Ann Giammona, et al.Journal of Chemical Theory and Computation|September 16, 2014
Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and InhibitionPatrick G Blachly, Gregory M Sandala, Debra Ann Giammona, et al.Dalton Transactions (Cambridge, England : 2003)|July 23, 2009
DFT calculations of comparative energetics and ENDOR/Mössbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate XWen-Ge Han, Louis NoodlemanInorganica Chimica Acta|March 6, 2009
Structural Model Studies for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional CalculationsWen-Ge Han, Louis NoodlemanTheoretical Chemistry Accounts|May 7, 2010
Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory studyWen-Ge Han, Louis NoodlemanInorganic Chemistry|March 28, 2008
Structural model studies for the peroxo intermediate P and the reaction pathway from P-->Q of methane monooxygenase using broken-symmetry density functional calculationsWen-Ge Han, Louis NoodlemanJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|July 11, 2006
Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathwaysLouis Noodleman, Wen-Ge HanInorganic Chemistry|February 17, 2011
DFT calculations for intermediate and active states of the diiron center with a tryptophan or tyrosine radical in Escherichia coli ribonucleotide reductaseWen-Ge Han, Louis NoodlemanPageof 9