Software Engineering

Howto-s, FAQ-s, and various supporting information for our publications

	GIFA - Generalized Ionic Fragment Approach The development is supported by the National Science Foundation Grant No. 0755676 and 0744820.
	Ionic Fragment databases:
		for 4Fe-4S clusters (compiled by RK Szilagyi)
		for biomimetic 2Fe-clusters of FeFe-hydrogenase (compiled by AG Grigorpoulos)
		for complete H-cluster with ~3.5 Ang. protein environment (compiled by M Vance)
		for nitrogenase FeMo-cofactor models (compiled by TV Harris)
		for site-differentiated 4Fe-4S clusters from enzyme PFL-AE (compiled by EM Shepard)
		for galactose oxidized active site-model (compiled by D Rokhsana)

	GAMESS implementation by Corey Fugate, University of Hawaii (Jarrett group)

	Orbital Covalencies - from correlated ab initio calculations
		using the example of [CuCl₄]^2- at QCISD level using the example of FeS at MP2 level
	Cleaning up the orbitals by reorienting the molecules in ADF
	Computational models for the active site of galactose oxidase as described in
		Rokhsana D., Dooley D.M., Szilagyi R.K.: Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures Journal of Biological Inorganic Chemistry, 2008, 13(3), 371-383 Rokhsana D., Dooley D.M., Szilagyi R.K.: Structure of the Oxidized Active Site of Galactose Oxidase from Realistic In Silico Models Journal of the American Chemical Society, 2006, 128(49), 15550-15551

Howto-s, FAQ-s, and various supporting information for our publications