酶催化过程的全程模拟

赵媛,曹泽星

Global Simulations of Enzymatic Catalysis

Yuan ZHAO,Ze-Xing CAO

图4 (a)催化过程自由能变化全景图17；(b)底物输运过程中具有代表性态的关键残基及构象变化17；(c)产物释放自由能变化图17；(d)酶催化中的化学反应过程17

Fig 4 (a) Free energy profile of the whole enzymatic catalysis17; (b) key residues and their conformational changes at the representative states in the main channel17; (c) free energy profile of product release17; (d) chemical reaction steps involved in enzymatic process17