Is the choice of a standard zeroth‐order hamiltonian in CASPT2 ansatz optimal in calculations of excitation energies in protonated and unprotonated schiff bases of retinal?
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DOI: 10.1002/jcc.25217
Abstract: To account for systematic error of CASPT2 method empirical modification of the zeroth‐order Hamiltonian with Ionization Potential‐Electron Affinity (IPEA) shift was introduced. The optimized IPEA value (0.25 a.u.), called standard IPEA (S‐IPEA), was recommended but… read more here.
Keywords: schiff bases; ipea; order hamiltonian; geometry ... See more keywords
Crystal structure and substrate recognition mechanism of Aspergillus oryzae isoprimeverose-producing enzyme.
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DOI: 10.1016/j.jsb.2018.11.005
Abstract: Isoprimeverose-producing enzymes (IPases) release isoprimeverose (α-d-xylopyranosyl-(1 → 6)-d-glucopyranose) from the non-reducing end of xyloglucan oligosaccharides. Aspergillus oryzae IPase (IpeA) is classified as a member of the glycoside hydrolase family 3 (GH3); however, it has unusual substrate specificity… read more here.
Keywords: ipea; crystal structure; isoprimeverose producing; substrate recognition ... See more keywords