Enzyme millisecond conformational dynamics do not catalyze the chemical step Export

@article{citeulike:5844602, abstract = {10.1073/pnas.0909150106 The idea that enzymes catalyze reactions by dynamical coupling between the conformational motions and the chemical coordinates has recently attracted major experimental and theoretical interest. However, experimental studies have not directly established that the conformational motions transfer energy to the chemical coordinate, and simulating enzyme catalysis on the relevant timescales has been impractical. Here, we introduce a renormalization approach that transforms the energetics and dynamics of the enzyme to an equivalent low-dimensional system, and allows us to simulate the dynamical coupling on a ms timescale. The simulations establish, by means of several independent approaches, that the conformational dynamics is not remembered during the chemical step and does not contribute significantly to catalysis. Nevertheless, the precise nature of this coupling is a question of great importance.}, author = {Pisliakov, Andrei V. and Cao, Jie and Kamerlin, Shina C. L. and Warshel, Arieh}, citeulike-article-id = {5844602}, citeulike-linkout-0 = {http://dx.doi.org/10.1073/pnas.0909150106}, citeulike-linkout-1 = {http://www.pnas.org/content/0909150106v1/.abstract}, citeulike-linkout-2 = {http://www.pnas.org/content/0909150106v1/.full.pdf}, citeulike-linkout-3 = {http://view.ncbi.nlm.nih.gov/pubmed/19805169}, citeulike-linkout-4 = {http://www.hubmed.org/display.cgi?uids=19805169}, day = {13}, doi = {10.1073/pnas.0909150106}, journal = {Proceedings of the National Academy of Sciences}, keywords = {biochemistry, conformational\_dynamics, dynamics}, month = {October}, number = {41}, pages = {17359--17364}, posted-at = {2009-09-26 22:22:43}, priority = {2}, title = {Enzyme millisecond conformational dynamics do not catalyze the chemical step}, url = {http://dx.doi.org/10.1073/pnas.0909150106}, volume = {106}, year = {2009} }

TY - JOUR ID - citeulike:5844602 L3 - citeulike-article-id:5844602 N2 - 10.1073/pnas.0909150106 The idea that enzymes catalyze reactions by dynamical coupling between the conformational motions and the chemical coordinates has recently attracted major experimental and theoretical interest. However, experimental studies have not directly established that the conformational motions transfer energy to the chemical coordinate, and simulating enzyme catalysis on the relevant timescales has been impractical. Here, we introduce a renormalization approach that transforms the energetics and dynamics of the enzyme to an equivalent low-dimensional system, and allows us to simulate the dynamical coupling on a ms timescale. The simulations establish, by means of several independent approaches, that the conformational dynamics is not remembered during the chemical step and does not contribute significantly to catalysis. Nevertheless, the precise nature of this coupling is a question of great importance. IS - 41 JF - Proceedings of the National Academy of Sciences EP - 17364 TI - Enzyme millisecond conformational dynamics do not catalyze the chemical step VL - 106 SP - 17359 KW - biochemistry KW - conformational_dynamics KW - dynamics AU - Pisliakov, Andrei AU - Cao, Jie AU - Kamerlin, Shina AU - Warshel, Arieh PY - 2009/10/13/ UR - http://dx.doi.org/10.1073/pnas.0909150106 ER -