The C7e conformer of the alanine dipeptide with atomic labels in the definition of the CHARMM27 parameter set.
X-ray structure of rotaxane. The dimethyl-fumaramide (ball and stick) is treated at the QM level (MP2 or HF) while the rest is calculated at the MM level (C21 is the boundary atom).
Optimized structure of the cAMP-dependent PKA. The atoms in the QM region are described as ball and stick.
Torsional angles in conformers of alanine dipeptide (, ).
Optimized bond length (angstrom) in the QM region of C7eq (, QM region:9C,10O, ).
Optimized length (angstrom) in the QM region of Rotaxane .
The structural parameters of cAMP-dependent PKA .
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