Curcumin parametrization in the CHARMM force field

Published: 31 October 2020| Version 1 | DOI: 10.17632/mb9vy67sff.1
Contributors:
Mariusz Kepczynski,

Description

The atomic charges and the equilibrium values of the geometrical parameters for the neutral enol form of curcumin and its monoanion derived according to the methodology developed for the CGenFF force field.

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Molecular Dynamics

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