Molecular modelling of two coordination states of Zn(II) ion at the active site of human carbonic anhydrase II
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2021.111281
Abstract: Abstract Semi-empirical SCC-DFTB based QM modelling is reported for the active site of human carbonic anhydrase II (HCA II), an enzyme having a rate determining proton transfer reaction with a rate constant of 106 s−1. In… read more here.
Keywords: human carbonic; scc dftb; site; site human ... See more keywords
Water Multilayers on TiO2 (101) Anatase Surface: Assessment of a DFTB-Based Method
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DOI: 10.1021/acs.jctc.7b00479
Abstract: A water/(101) anatase TiO2 interface has been investigated with the DFT-based self-consistent-charge density functional tight-binding theory (SCC-DFTB). By comparison of the computed structural, energetic, and dynamical properties with standard DFT-GGA and experimental data, we assess… read more here.
Keywords: scc dftb; water; dftb; surface ... See more keywords
Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.6b10557
Abstract: Reducible oxides such as CeO2 are challenging to describe with standard density-functional theory (DFT) due to the mixed valence states of the cations; they often require the use of non-standard correction schemes, and/or more computationally… read more here.
Keywords: density functional; tight binding; self consistent; scc dftb ... See more keywords