What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.0c01055
Abstract: For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA exchange–correlation (XC) functionals… read more here.
Keywords: density corrected; types chemical; dft; suite ... See more keywords
Chemically Diverse Helix-Constrained Peptides Using Selenocysteine Crosslinking.
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DOI: 10.1021/acs.orglett.8b00233
Abstract: The use of selenocysteines and various cross-linkers to induce helicity in a bioactive peptide is described. The higher reactivity of selenocysteine, relative to cysteine, facilitates rapid cross-linking within unprotected linear peptides under mild aqueous conditions.… read more here.
Keywords: using selenocysteine; chemically diverse; diverse helix; helix constrained ... See more keywords