Density-Functional and Electrostatic Calculations for a Model of a Manganese Superoxide Dismutase Active Site in Aqueous Solution
β Scribed by Fisher, Cindy L.; Chen, Jun-Liang; Li, Jian; Bashford, Donald; Noodleman, Louis
- Book ID
- 111689628
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 640 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Full geometry optimixations have been carried out on molecular models of [M(H20)6]n+, [M(H20)~..H20]"+ and [M(H,O),...Cl] ("-'r\* (M=K and MB, n= 1 for K and 2 for Mg) using the density functional methods. The optimized geometries of [K(H20)6]+ and [Mg(HzO)s]2+ were a regular octahedron. In the opti
## Abstract The conformational behavior of a dipeptide analogue of tyrosine (TDA) has been investigated by density functional methods using the polarizable continuum model (PCM) for the description of solvent effects. Our study points out the interplay of backbone and side chain contributions in de