Pub. Date : 2010 Jan 15
PMID : 19412906
2 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | Geometries for the excited-state calculations were extracted from ground-state molecular dynamics (MD) simulations using the self-consistent-charge density functional tight binding (SCC-DFTB) method for the QM region and the TIP3P force field for the water environment. | dftb | serpin family B member 3 | Homo sapiens |
| 2 | Three effects contribute: the use of SCC-DFTB-based rather than B3LYP-based geometries in the MD snapshots (red shift of ca. | dftb | serpin family B member 3 | Homo sapiens |