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- W2029933306 abstract "Molecular dynamics simulations in explicit solvent were performed on two peptides and two proteins containing d-amino residues, using three implementations of the CHARMM22 all-atom force field: (a) with the standard CMAP corrective term, (b) neglecting the correction entirely and (c) using a transformation of the CMAP grid (φ, ψ) → (−φ, −ψ) for the d-amino residues. The transformed map led to sampling of conformations which are closest to the X-ray crystallographic structures for d-amino residues and the standard CMAP correction destabilises d-amino secondary structure. Thus, the transformation of the CMAP term is needed to simulate proteins and peptides containing d-amino residues correctly." @default.
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- W2029933306 date "2012-08-01" @default.
- W2029933306 modified "2023-09-23" @default.
- W2029933306 title "Transformation of the dihedral corrective map for d-amino residues using the CHARMM force field" @default.
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- W2029933306 doi "https://doi.org/10.1016/j.cplett.2012.06.041" @default.
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