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Your note in the patient record should be concise but thorough

PMID 27917122

LPS, a bacterial endotoxin, induces systemic inflammation primarily through the activation of Toll-like receptor 4 (TLR4), leading to the release of pro-inflammatory cytokines such as TNF-, IL-1, and IL-6 [29]

Simulation system equilibration and energy minimization Following preparation, the systems were energy minimized with an energy tolerance of 100 kj/mol and equilibrated in six sequential steps involving loosening of positional restraints on lipid atoms, protein backbone atoms, and protein side chain atoms (equilibration parameters in Extended Data Table 2)

Think of this as setting up a surgical field in miniature