Abstract:Conformational dynamics of Candida antarctica Lipase B (CALB) was investigated by molecular dynamics (MD) simulation, parallel cascade selection MD (PaCS-MD), the Markov state model (MSM), and mainly focused on the lid-opening motion closely related to substrate binding. All-atom MD simulation of CALB was conducted in water and that around the interface constructed by water and tricaprylin. CALB initially situated in water and separated by layers of water from the interface is spontaneously adsorbed onto the t… Show more
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