Understanding the Electronic Structure Basis for N<sub>2</sub> Binding to FeMoco: A Systematic Quantum Mechanics/Molecular Mechanics Investigation
Yunjie Pang, Ragnar Björnsson
Abstract
group, distinguishing between Fe2 and Fe6 is difficult; furthermore, the binding depends on the protonation state of His195.
Topics & Concepts
ChemistryCofactorDelocalized electronCrystallographyElectronic structureProtonationStereochemistryIonComputational chemistryOrganic chemistryEnzymeBiochemistryAmmonia Synthesis and Nitrogen ReductionMetalloenzymes and iron-sulfur proteinsHydrogen Storage and Materials