Computational investigation of retro‐isomer equilibrium structures: Intrinsically disordered, foldable, and cyclic peptides
Sign Up to like & getrecommendations! Published in 2019 at "FEBS Letters"
DOI: 10.1002/1873-3468.13558
Abstract: We use all‐atom modeling and advanced‐sampling molecular dynamics simulations to investigate quantitatively the effect of peptide bond directionality on the equilibrium structures of four linear (two foldable, two disordered) and two cyclic peptides. We find… read more here.
Keywords: retro; computational investigation; cyclic peptides; equilibrium structures ... See more keywords
Perturbing the O–H…O Hydrogen Bond in 1-oxo-3-hydroxy-2-propene
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DOI: 10.3390/molecules26113086
Abstract: Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to identify and characterize equilibrium structures and transition structures on the 1-oxo-3-hydroxy-2-propene: Lewis acid potential energy surfaces, with the acids LiH, LiF, BeH2, and BeF2. Two equilibrium… read more here.
Keywords: oxo hydroxy; equilibrium structures; hydroxy propene; group ... See more keywords