Metadynamics of [10]helicene racemization
Description:
Helicenes are helical polyaromatic molecules. They are chiral but they can racemize. Racemization rates depend on the number of benzene rings. Metadynamics used two CV, one psoudotorsion (one stereoisomer in on left, one on right) and the sum of scalar products of vectors perpendicular to rings (this CV is low for stable helicenes and high for the transition state). This metadynamics was used primarily for demonstration of MetadynView.
Software:
Gromacs with modified Plumed 1.3
CVs:
psoudotorsion and the sum of scalar products of vectors perpendicular to rings
Number of CVs:
2
energy units:
kJ/mol
Reference journal:
Comput. Phys. Comm.
Reference volume, issue and pages:
198, 222-229
Reference year:
2016
Reference doi:
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