Curcumin parametrization in the CHARMM force field

Published: 31-10-2020| Version 1 | DOI: 10.17632/mb9vy67sff.1
Contributors:
Mariusz Kepczynski,
Dorota Jamróz

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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