Garcia-Viloca Mireia, Gao Jiali, Karplus Martin, Truhlar Donald G
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA.
Science. 2004 Jan 9;303(5655):186-95. doi: 10.1126/science.1088172.
Advances in transition state theory and computer simulations are providing new insights into the sources of enzyme catalysis. Both lowering of the activation free energy and changes in the generalized transmission coefficient (recrossing of the transition state, tunneling, and nonequilibrium contributions) can play a role. A framework for understanding these effects is presented, and the contributions of the different factors, as illustrated by specific enzymes, are identified and quantified by computer simulations. The resulting understanding of enzyme catalysis is used to comment on alternative proposals of how enzymes work.
过渡态理论和计算机模拟的进展为酶催化的来源提供了新的见解。活化自由能的降低和广义传输系数的变化（过渡态的重新穿越、隧穿和非平衡贡献）都可能起作用。本文提出了一个理解这些效应的框架，并通过计算机模拟确定和量化了不同因素的贡献，这些贡献由特定酶举例说明。由此对酶催化的理解被用于评论关于酶如何工作的其他提议。
