Energy flow and intersubunit signalling in GSAM: A non-equilibrium molecular dynamics study.

ABSTRACT: Non-equilibrium molecular dynamics simulations of vibrational energy flow induced by the imposition of a thermal gradient have been performed on the μ2-dimeric enzyme glutamate-1-semialdehyde aminomutase (GSAM), the key enzyme in the biosynthesis of chlorophyll, in order to identify energy transport pathways and to elucidate their role as potential allosteric communication networks for coordinating functional dynamics, specifically the negative cooperativity observed in the motion of the two active site gating loops. Fully atomistic MD simulations of thermal diffusion were executed with a GROMACS simulation package on a fully solvated GSAM enzyme by heating various active site target ligands (initially, catalytic intermediates and cofactors) to 300K while holding the remainder of the prote

SUBMITTER: Harder-Viddal C 

PROVIDER: S-EPMC7338781 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature