The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy expression. Here, we review in detail the application of SCC-DFTB to biological ...
M. Elstner, The SCC-DFTB method and its application to biological systems, Theoret- ical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 116, no. 1-3, 316-325, 2006.Elstner, M. The SCC-DFTB Method and Its Application to Biological Systems. Theor. Chem. ...
METHOD DFTB &DFTB SELF_CONSISTENT T DO_EWALD T DISPERSION T &PARAMETER PARAM_FILE_PATH...
This comparison reveals that for H+(H2O)6 the SCC-DFTB+D method with H-bonding and third-order corrections more closely reproduces the results of the MP2 calculations, whereas for the n = 21 and 22 clusters, the uncorrected SCC-DFTB+D method performs better. Both versions of the SCC-...
2024 Elsevier B.V.The influence of geometry and electrical properties of Stone-Wales (SW) defects and an applied electric field on bilayer zigzag silicene nanoribbons (ZSiNRs) were investigated using the self-consistent charge density functional tight-binding (SCC-DFTB) method. The results show th...
repulsive potentialsiterative Boltzmann inversionliquid waterThe parameterisation of accurate and transferable repulsive potentials is a key ingredient for the self-consistent-charge density functional tight-binding method (SCC-DFTB). In the conventional parameterisation scheme the balanced description of ...
A novel approach was used to generate reaction forces from a SCC-DFTB/MIO/CHARMM reaction surface to drive B3LYP/6-31G/MM and B3LYP/6-31G(d)/MM reaction trajectories. Although TS structures compare favorably, differences stemming primarily from a minimal basis set approximation prevented a ...
Novel multiplex PCR assay for characterization and concomitant subtyping of SCC mec types I to V in MRSA A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method Insights on antibiotic resistance of Staphylococcus aureus from its whole genome: genomic ...
Double-walledSCC-DFTBStone-WalesA systematic study of the perfect and Stone-Wales defective double-walled silicon nanotubes with different inner and outer wall chirality indices difference by self-consistent charge density functional tight-binding (SCC-DFTB) method.The cross-section views of the double...
Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis. Journal of Computational Chemistry, 24 (5), P. 565-81 (2003).Elstner, M.; Cui, Q.; Munih, P.; Kaxiras, E.; Frauenheim, T....