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It was recently shown that porous solids that exhibit cooperative binding have substantial energetic benefits over traditional adsorbents 3, but few guidelines currently exist for the design of such materials. Classical MD calculations, for profiling ditbu groups rotation during thermal annealing, were done within the Materials Studio Package 6.0 (Materials Studio-v6.0.0, Accelrys Software Inc.Cooperative binding, whereby an initial binding event facilitates the uptake of additional substrate molecules, is common in biological systems such as haemoglobin 1, 2.
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