How enzymes work: analysis by modern rate theory and computer simulations.

by: M Garcia-Viloca, J Gao, M Karplus, DG Truhlar

Science, Vol. 303, No. 5655. (9 January 2004), pp. 186-195.

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Abstract

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.

@article{citeulike:273338, abstract = {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.}, address = {Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA.}, author = {Garcia-Viloca, M. and Gao, J. and Karplus, M. and Truhlar, D. G. }, citeulike-article-id = {273338}, doi = {10.1126/science.1088172}, issn = {1095-9203}, journal = {Science}, keywords = {catalysis, enzyme}, month = {January}, number = {5655}, pages = {186--195}, posted-at = {2006-01-05 02:12:42}, priority = {5}, title = {How enzymes work: analysis by modern rate theory and computer simulations.}, url = {http://dx.doi.org/10.1126/science.1088172}, volume = {303}, year = {2004} }

RIS record

TY - JOUR ID - citeulike:273338 L3 - citeulike-article-id:273338 TI - How enzymes work: analysis by modern rate theory and computer simulations. JF - Science VL - 303 IS - 5655 SP - 186 EP - 195 AD - Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA. SN - 1095-9203 N2 - 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. KW - catalysis KW - enzyme AU - Garcia-Viloca, M AU - Gao, J AU - Karplus, M AU - Truhlar, DG PY - 2004/01/09/ UR - http://dx.doi.org/10.1126/science.1088172 ER -

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