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After a steepest descent minimization (5,000 steps), the systems were equilibrated in several steps ((1) 500-ps simulation with constant number of particles, volume and temperature, and with a time step of t = 0.5 fs

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[11] Kaul K, Apostolopoulou M, Roden M

Cysteine addition strategy for maximum glutathione production in fed-batch culture of Saccharomyces cerevisiae