Title : Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations.

Pub. Date : 2018 Feb 13

PMID : 29334459






1 Functional Relationships(s)
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1 Lennard-Jones parameters for the cobalt center in the Co(II) and Co(I) states were optimized using a helium atom probe, and partial atomic charges were obtained with a combination of natural population analysis (NPA) and restrained electrostatic potential (RESP) fitting approaches. Cobalt mitochondrially encoded cytochrome c oxidase I Homo sapiens